CID 5481541

Karvlaqams

Structural Information

Molecular Formula
C45H83N15O13S
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)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](CCCCN)N
InChI
InChI=1S/C45H83N15O13S/c1-22(2)20-31(58-43(71)34(23(3)4)60-41(69)28(13-11-18-51-45(49)50)55-35(63)24(5)52-38(66)27(47)12-9-10-17-46)42(70)54-26(7)36(64)56-29(14-15-33(48)62)39(67)53-25(6)37(65)57-30(16-19-74-8)40(68)59-32(21-61)44(72)73/h22-32,34,61H,9-21,46-47H2,1-8H3,(H2,48,62)(H,52,66)(H,53,67)(H,54,70)(H,55,63)(H,56,64)(H,57,65)(H,58,71)(H,59,68)(H,60,69)(H,72,73)(H4,49,50,51)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
PAKOMLQPSIBRKE-PPWUEVRKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1073.6016 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.6089 326.1
[M+Na]+ 1096.5908 314.1
[M-H]- 1072.5943 332.9
[M+NH4]+ 1091.6354 325.2
[M+K]+ 1112.5648 316.7
[M+H-H2O]+ 1056.5989 302.2
[M+HCOO]- 1118.5998 323.5
[M+CH3COO]- 1132.6155 324.2
[M+Na-2H]- 1094.5763 373.6
[M]+ 1073.6011 353.0
[M]- 1073.6021 353.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.