CID 129905087

(1s,2s)-2-amino-n-[(1r)-1-[[(1s)-5-amino-1-(2-amino-2-oxo-ethyl)pentyl]carbamoylamino]-2-methyl-propyl]cyclohexanecarboxamide

Structural Information

Molecular Formula
C19H38N6O3
SMILES
CC(C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1N)NC(=O)N[C@@H](CCCCN)CC(=O)N
InChI
InChI=1S/C19H38N6O3/c1-12(2)17(24-18(27)14-8-3-4-9-15(14)21)25-19(28)23-13(11-16(22)26)7-5-6-10-20/h12-15,17H,3-11,20-21H2,1-2H3,(H2,22,26)(H,24,27)(H2,23,25,28)/t13-,14-,15-,17+/m0/s1
InChIKey
AJXCIWBBZTWHAJ-QBYUYEEZSA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoylamino]-2-methylpropyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.30054 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.30782 199.2
[M+Na]+ 421.28976 194.6
[M-H]- 397.29326 198.7
[M+NH4]+ 416.33436 206.7
[M+K]+ 437.26370 194.9
[M+H-H2O]+ 381.29780 189.9
[M+HCOO]- 443.29874 215.5
[M+CH3COO]- 457.31439 241.3
[M+Na-2H]- 419.27521 191.0
[M]+ 398.29999 189.5
[M]- 398.30109 189.5
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.