CID 129905052

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

Structural Information

Molecular Formula
C17H34N6O3
SMILES
C[C@H](NC(=O)[C@H]1CCCC[C@@H]1N)NC(=O)N[C@@H](CCCCN)CC(=O)N
InChI
InChI=1S/C17H34N6O3/c1-11(21-16(25)13-7-2-3-8-14(13)19)22-17(26)23-12(10-15(20)24)6-4-5-9-18/h11-14H,2-10,18-19H2,1H3,(H2,20,24)(H,21,25)(H2,22,23,26)/t11-,12+,13+,14+/m1/s1
InChIKey
JHXGSUUTDXBWLN-RFGFWPKPSA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoylamino]ethyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.26923 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.27651 189.5
[M+Na]+ 393.25845 186.0
[M-H]- 369.26195 189.3
[M+NH4]+ 388.30305 198.2
[M+K]+ 409.23239 185.9
[M+H-H2O]+ 353.26649 180.3
[M+HCOO]- 415.26743 207.4
[M+CH3COO]- 429.28308 234.5
[M+Na-2H]- 391.24390 183.5
[M]+ 370.26868 179.7
[M]- 370.26978 179.7
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.