CID 86574949

Wmewdreieelakkaeelakkaeelakkaeelakk

Structural Information

Molecular Formula
C133H233N35O44
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C133H233N35O44/c1-68(2)64-95(165-125(203)90(44-52-103(177)178)157-114(192)79(142)40-48-99(169)170)129(207)146-75(12)107(185)150-83(35-19-27-59-137)118(196)158-80(32-16-24-56-134)115(193)143-72(9)111(189)154-87(41-49-100(171)172)122(200)161-91(45-53-104(179)180)126(204)166-96(65-69(3)4)130(208)147-76(13)108(186)151-84(36-20-28-60-138)119(197)159-81(33-17-25-57-135)116(194)144-73(10)112(190)155-88(42-50-101(173)174)123(201)162-92(46-54-105(181)182)127(205)167-97(66-70(5)6)131(209)148-77(14)109(187)152-85(37-21-29-61-139)120(198)160-82(34-18-26-58-136)117(195)145-74(11)113(191)156-89(43-51-102(175)176)124(202)163-93(47-55-106(183)184)128(206)168-98(67-71(7)8)132(210)149-78(15)110(188)153-86(38-22-30-62-140)121(199)164-94(133(211)212)39-23-31-63-141/h68-98H,16-67,134-142H2,1-15H3,(H,143,193)(H,144,194)(H,145,195)(H,146,207)(H,147,208)(H,148,209)(H,149,210)(H,150,185)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,191)(H,157,192)(H,158,196)(H,159,197)(H,160,198)(H,161,200)(H,162,201)(H,163,202)(H,164,199)(H,165,203)(H,166,204)(H,167,205)(H,168,206)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,211,212)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m0/s1
InChIKey
FFPQDQQWFILKQA-BFBZIVJHSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3024.707 Da
Monoisotopic Mass

-28.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3025.7143 510.2
[M+Na]+ 3047.6962 490.5
[M-H]- 3023.6997 504.9
[M+NH4]+ 3042.7408 495.0
[M+K]+ 3063.6702 488.0
[M+H-H2O]+ 3007.7043 488.5
[M+HCOO]- 3069.7052 487.6
[M+CH3COO]- 3083.7209 481.9
[M+Na-2H]- 3045.6817 493.6
[M]+ 3024.7065 434.9
[M]- 3024.7075 434.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.