CID 129905071

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

Structural Information

Molecular Formula
C18H36N8O3
SMILES
CC[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/C18H36N8O3/c1-2-15(25-16(28)12-7-3-4-8-13(12)19)26-18(29)24-11(10-14(20)27)6-5-9-23-17(21)22/h11-13,15H,2-10,19H2,1H3,(H2,20,27)(H,25,28)(H4,21,22,23)(H2,24,26,29)/t11-,12-,13-,15+/m0/s1
InChIKey
MBFPMFOCTDYWFD-PWNZVWSESA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-3-yl]carbamoylamino]propyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29105 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.29833 196.5
[M+Na]+ 435.28027 191.7
[M-H]- 411.28377 197.2
[M+NH4]+ 430.32487 203.2
[M+K]+ 451.25421 193.2
[M+H-H2O]+ 395.28831 186.3
[M+HCOO]- 457.28925 216.1
[M+CH3COO]- 471.30490 249.8
[M+Na-2H]- 433.26572 189.7
[M]+ 412.29050 185.3
[M]- 412.29160 185.3
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.