CID 16186114

K-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k

Structural Information

Molecular Formula
C126H200N30O19
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C126H200N30O19/c127-67-31-19-55-91(139)109(157)151-103(79-85-43-7-1-8-44-85)120(168)145-92(56-20-32-68-128)110(158)140-97(61-25-37-73-133)115(163)152-104(80-86-45-9-2-10-46-86)121(169)146-93(57-21-33-69-129)111(159)141-98(62-26-38-74-134)116(164)153-105(81-87-47-11-3-12-48-87)122(170)147-94(58-22-34-70-130)112(160)142-99(63-27-39-75-135)117(165)154-106(82-88-49-13-4-14-50-88)123(171)148-95(59-23-35-71-131)113(161)143-100(64-28-40-76-136)118(166)155-107(83-89-51-15-5-16-52-89)124(172)149-96(60-24-36-72-132)114(162)144-101(65-29-41-77-137)119(167)156-108(84-90-53-17-6-18-54-90)125(173)150-102(126(174)175)66-30-42-78-138/h1-18,43-54,91-108H,19-42,55-84,127-139H2,(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,162)(H,145,168)(H,146,169)(H,147,170)(H,148,171)(H,149,172)(H,150,173)(H,151,157)(H,152,163)(H,153,164)(H,154,165)(H,155,166)(H,156,167)(H,174,175)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1
InChIKey
OITNGXMRZOXXQE-XHJPDFQFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2437.5605 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2438.5678 300.1
[M+Na]+ 2460.5497 282.2
[M-H]- 2436.5532 302.1
[M+NH4]+ 2455.5943 290.4
[M+K]+ 2476.5237 286.8
[M+H-H2O]+ 2420.5578 273.9
[M+HCOO]- 2482.5587 287.9
[M+CH3COO]- 2496.5744 287.6
[M+Na-2H]- 2458.5352 336.5
[M]+ 2437.5600 248.0
[M]- 2437.5610 248.0
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.