CID 493945

(1r,2r)-2-[[(1s)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C35H37F3N2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=C(C=C2)C(F)(F)F)C(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)O)C(=O)O
InChI
InChI=1S/C35H37F3N2O6/c36-35(37,38)26-17-15-25(16-18-26)31(39-32(43)28-13-7-8-14-29(28)34(45)46)33(44)40(22-20-30(41)42)21-19-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,15-18,27-29,31H,7-8,13-14,19-22H2,(H,39,43)(H,41,42)(H,45,46)/t28-,29-,31+/m1/s1
InChIKey
DNDUOUWMOKYGDZ-XQKNLLDYSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

638.2604 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.26768 245.7
[M+Na]+ 661.24962 240.4
[M-H]- 637.25312 249.3
[M+NH4]+ 656.29422 242.3
[M+K]+ 677.22356 237.9
[M+H-H2O]+ 621.25766 231.6
[M+HCOO]- 683.25860 251.5
[M+CH3COO]- 697.27425 268.9
[M+Na-2H]- 659.23507 237.5
[M]+ 638.25985 237.7
[M]- 638.26095 237.7
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