CID 129905263

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

Structural Information

Molecular Formula
C18H36N6O3
SMILES
CC[C@H](NC(=O)[C@H]1CCCC[C@@H]1N)NC(=O)N[C@@H](CCCCN)CC(=O)N
InChI
InChI=1S/C18H36N6O3/c1-2-16(23-17(26)13-8-3-4-9-14(13)20)24-18(27)22-12(11-15(21)25)7-5-6-10-19/h12-14,16H,2-11,19-20H2,1H3,(H2,21,25)(H,23,26)(H2,22,24,27)/t12-,13-,14-,16+/m0/s1
InChIKey
HDDLUBDILSATLM-RZLSGREXSA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoylamino]propyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.28488 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.29216 193.6
[M+Na]+ 407.27410 189.6
[M-H]- 383.27760 193.2
[M+NH4]+ 402.31870 201.7
[M+K]+ 423.24804 189.4
[M+H-H2O]+ 367.28214 184.2
[M+HCOO]- 429.28308 211.2
[M+CH3COO]- 443.29873 237.4
[M+Na-2H]- 405.25955 187.1
[M]+ 384.28433 184.2
[M]- 384.28543 184.2
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.