CID 493939

(1r,2r)-2-[[(1s)-2-[2-carboxyethyl(2,2-diphenylethyl)amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C34H44N2O6
SMILES
C1CCC(CC1)C[C@@H](C(=O)N(CCC(=O)O)CC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C34H44N2O6/c37-31(38)20-21-36(23-29(25-14-6-2-7-15-25)26-16-8-3-9-17-26)33(40)30(22-24-12-4-1-5-13-24)35-32(39)27-18-10-11-19-28(27)34(41)42/h2-3,6-9,14-17,24,27-30H,1,4-5,10-13,18-23H2,(H,35,39)(H,37,38)(H,41,42)/t27-,28-,30+/m1/s1
InChIKey
XSKNOOXCYHKHHE-QVKOCQLISA-N
Compound name
(1R,2R)-2-[[(2S)-1-[2-carboxyethyl(2,2-diphenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

576.31995 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.32723 234.9
[M+Na]+ 599.30917 225.6
[M-H]- 575.31267 240.8
[M+NH4]+ 594.35377 233.5
[M+K]+ 615.28311 224.1
[M+H-H2O]+ 559.31721 223.2
[M+HCOO]- 621.31815 241.6
[M+CH3COO]- 635.33380 259.0
[M+Na-2H]- 597.29462 225.4
[M]+ 576.31940 225.5
[M]- 576.32050 225.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe