CID 129905121

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

Structural Information

Molecular Formula
C23H38N6O3
SMILES
C1CC[C@@H]([C@H](C1)C(=O)N[C@@H](CC2=CC=CC=C2)NC(=O)N[C@@H](CCCCN)CC(=O)N)N
InChI
InChI=1S/C23H38N6O3/c24-13-7-6-10-17(15-20(26)30)27-23(32)29-21(14-16-8-2-1-3-9-16)28-22(31)18-11-4-5-12-19(18)25/h1-3,8-9,17-19,21H,4-7,10-15,24-25H2,(H2,26,30)(H,28,31)(H2,27,29,32)/t17-,18-,19-,21+/m0/s1
InChIKey
SMMKATPPMRKKMS-VNYTWHDVSA-N
Compound name
(1S,2S)-2-amino-N-[(1R)-1-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoylamino]-2-phenylethyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.30054 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.30782 206.4
[M+Na]+ 469.28976 201.3
[M-H]- 445.29326 208.6
[M+NH4]+ 464.33436 211.5
[M+K]+ 485.26370 199.7
[M+H-H2O]+ 429.29780 195.8
[M+HCOO]- 491.29874 223.8
[M+CH3COO]- 505.31439 248.0
[M+Na-2H]- 467.27521 200.9
[M]+ 446.29999 196.6
[M]- 446.30109 196.6
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.