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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.