CID 129905198

(1s,2s)-2-amino-n-[(1r)-1-[[(1s)-1-(2-amino-2-oxo-ethyl)-4-guanidino-butyl]carbamoylamino]-2-methyl-propyl]cyclohexanecarboxamide

Structural Information

Molecular Formula
C19H38N8O3
SMILES
CC(C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1N)NC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N
InChI
InChI=1S/C19H38N8O3/c1-11(2)16(26-17(29)13-7-3-4-8-14(13)20)27-19(30)25-12(10-15(21)28)6-5-9-24-18(22)23/h11-14,16H,3-10,20H2,1-2H3,(H2,21,28)(H,26,29)(H4,22,23,24)(H2,25,27,30)/t12-,13-,14-,16+/m0/s1
InChIKey
IYKHDRZVFQYNAN-RZLSGREXSA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-3-yl]carbamoylamino]-2-methylpropyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3067 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.31398 202.4
[M+Na]+ 449.29592 197.0
[M-H]- 425.29942 203.0
[M+NH4]+ 444.34052 208.5
[M+K]+ 465.26986 199.1
[M+H-H2O]+ 409.30396 192.3
[M+HCOO]- 471.30490 220.7
[M+CH3COO]- 485.32055 253.7
[M+Na-2H]- 447.28137 193.9
[M]+ 426.30615 191.0
[M]- 426.30725 191.0
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.