CID 16186128

L-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r

Structural Information

Molecular Formula
C132H255N55O23
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N
InChI
InChI=1S/C132H255N55O23/c1-67(2)56-78(133)100(188)167-79(34-23-45-156-122(134)135)101(189)178-90(57-68(3)4)111(199)168-80(35-24-46-157-123(136)137)102(190)179-91(58-69(5)6)112(200)169-81(36-25-47-158-124(138)139)103(191)180-92(59-70(7)8)113(201)170-82(37-26-48-159-125(140)141)104(192)181-93(60-71(9)10)114(202)171-83(38-27-49-160-126(142)143)105(193)182-94(61-72(11)12)115(203)172-84(39-28-50-161-127(144)145)106(194)183-95(62-73(13)14)116(204)173-85(40-29-51-162-128(146)147)107(195)184-96(63-74(15)16)117(205)174-86(41-30-52-163-129(148)149)108(196)185-97(64-75(17)18)118(206)175-87(42-31-53-164-130(150)151)109(197)186-98(65-76(19)20)119(207)176-88(43-32-54-165-131(152)153)110(198)187-99(66-77(21)22)120(208)177-89(121(209)210)44-33-55-166-132(154)155/h67-99H,23-66,133H2,1-22H3,(H,167,188)(H,168,199)(H,169,200)(H,170,201)(H,171,202)(H,172,203)(H,173,204)(H,174,205)(H,175,206)(H,176,207)(H,177,208)(H,178,189)(H,179,190)(H,180,191)(H,181,192)(H,182,193)(H,183,194)(H,184,195)(H,185,196)(H,186,197)(H,187,198)(H,209,210)(H4,134,135,156)(H4,136,137,157)(H4,138,139,158)(H4,140,141,159)(H4,142,143,160)(H4,144,145,161)(H4,146,147,162)(H4,148,149,163)(H4,150,151,164)(H4,152,153,165)(H4,154,155,166)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1
InChIKey
OASVLAOFJXBJOC-ZRQRLYAKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2979.0476 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2980.0549 418.2
[M+Na]+ 3002.0368 408.6
[M-H]- 2978.0403 414.6
[M+NH4]+ 2997.0814 410.2
[M+K]+ 3018.0108 406.2
[M+H-H2O]+ 2962.0449 409.4
[M+HCOO]- 3024.0458 405.3
[M+CH3COO]- 3038.0615 401.7
[M+Na-2H]- 3000.0223 406.5
[M]+ 2979.0471 383.5
[M]- 2979.0481 383.5
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.