CID 493943

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

Structural Information

Molecular Formula
C28H34N2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)NCC(=O)N(CCC(C2=CC=CC=C2)C3=CC=CC=C3)CCC(=O)O)C(=O)O
InChI
InChI=1S/C28H34N2O6/c31-25(19-29-27(34)23-13-7-8-14-24(23)28(35)36)30(18-16-26(32)33)17-15-22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22-24H,7-8,13-19H2,(H,29,34)(H,32,33)(H,35,36)/t23-,24-/m1/s1
InChIKey
WIGSXQHFSWWJEC-DNQXCXABSA-N
Compound name
(1R,2R)-2-[[2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.2417 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.24898 217.8
[M+Na]+ 517.23092 213.4
[M-H]- 493.23442 222.8
[M+NH4]+ 512.27552 220.9
[M+K]+ 533.20486 211.7
[M+H-H2O]+ 477.23896 207.1
[M+HCOO]- 539.23990 230.7
[M+CH3COO]- 553.25555 243.5
[M+Na-2H]- 515.21637 211.9
[M]+ 494.24115 213.7
[M]- 494.24225 213.7
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

No patent data available for this compound.