CID 493942

(1r,2r)-2-({(s)-[(2-carboxy-ethyl)-(3,3-diphenyl-propyl)-carbamoyl]-phenyl-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C34H38N2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)O)C(=O)O
InChI
InChI=1S/C34H38N2O6/c37-30(38)21-23-36(22-20-27(24-12-4-1-5-13-24)25-14-6-2-7-15-25)33(40)31(26-16-8-3-9-17-26)35-32(39)28-18-10-11-19-29(28)34(41)42/h1-9,12-17,27-29,31H,10-11,18-23H2,(H,35,39)(H,37,38)(H,41,42)/t28-,29-,31+/m1/s1
InChIKey
YODVSNVRUNQELZ-XQKNLLDYSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

570.273 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.28028 234.4
[M+Na]+ 593.26222 227.8
[M-H]- 569.26572 241.6
[M+NH4]+ 588.30682 233.4
[M+K]+ 609.23616 225.9
[M+H-H2O]+ 553.27026 222.2
[M+HCOO]- 615.27120 245.2
[M+CH3COO]- 629.28685 257.7
[M+Na-2H]- 591.24767 227.4
[M]+ 570.27245 228.9
[M]- 570.27355 228.9
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