CID 5481540

Karvlaiams

Structural Information

Molecular Formula
C46H86N14O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C46H86N14O12S/c1-11-25(6)35(44(70)54-27(8)37(63)56-31(17-20-73-10)40(66)58-33(22-61)45(71)72)60-38(64)28(9)53-42(68)32(21-23(2)3)57-43(69)34(24(4)5)59-41(67)30(16-14-19-51-46(49)50)55-36(62)26(7)52-39(65)29(48)15-12-13-18-47/h23-35,61H,11-22,47-48H2,1-10H3,(H,52,65)(H,53,68)(H,54,70)(H,55,62)(H,56,63)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,71,72)(H4,49,50,51)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
JFAQSGZXNJXKJL-ULPCFHQZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1058.6271 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.6344 328.8
[M+Na]+ 1081.6163 318.2
[M-H]- 1057.6198 336.2
[M+NH4]+ 1076.6609 328.7
[M+K]+ 1097.5903 319.1
[M+H-H2O]+ 1041.6244 305.1
[M+HCOO]- 1103.6253 327.1
[M+CH3COO]- 1117.6410 327.7
[M+Na-2H]- 1079.6018 376.3
[M]+ 1058.6266 361.2
[M]- 1058.6276 361.2
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.