CID 15954560

Cyclohexylcarbonyl-achpa-glu-nhch2ch2-ph

Structural Information

Molecular Formula
C31H47N3O6
SMILES
C1CCC(CC1)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCC2=CC=CC=C2)O)NC(=O)C3CCCCC3
InChI
InChI=1S/C31H47N3O6/c35-27(26(20-23-12-6-2-7-13-23)34-30(39)24-14-8-3-9-15-24)21-28(36)33-25(16-17-29(37)38)31(40)32-19-18-22-10-4-1-5-11-22/h1,4-5,10-11,23-27,35H,2-3,6-9,12-21H2,(H,32,40)(H,33,36)(H,34,39)(H,37,38)/t25-,26-,27-/m0/s1
InChIKey
KTDVYAZVYBRARS-QKDODKLFSA-N
Compound name
(4S)-4-[[(3S,4S)-4-(cyclohexanecarbonylamino)-5-cyclohexyl-3-hydroxypentanoyl]amino]-5-oxo-5-(2-phenylethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3465 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 231.2
[M+Na]+ 580.33572 220.4
[M-H]- 556.33922 232.5
[M+NH4]+ 575.38032 230.3
[M+K]+ 596.30966 219.1
[M+H-H2O]+ 540.34376 220.7
[M+HCOO]- 602.34470 237.5
[M+CH3COO]- 616.36035 255.8
[M+Na-2H]- 578.32117 221.7
[M]+ 557.34595 220.7
[M]- 557.34705 220.7
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.