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
trans-(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]+ 495.248976 217.8
[M+Na]+ 517.230918 213.4
[M-H]- 493.234424 222.8
[M+NH4]+ 512.275523 220.9
[M+K]+ 533.204858 211.7
[M+H-H2O]+ 477.238960 207.1
[M+HCOO]- 539.239901 230.7
[M+CH3COO]- 553.255551 243.5
[M+Na-2H]- 515.216366 211.9
[M]+ 494.24115142 213.7
[M]- 494.24224858 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.