CID 493870

Chembl81083

Structural Information

Molecular Formula
C24H28N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OCCCC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)N
InChI
InChI=1S/C24H28N2O4/c1-16(27)26-23-21(25)14-20(24(28)29)15-22(23)30-13-5-6-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-12,15,21-23H,5-6,13-14,25H2,1H3,(H,26,27)(H,28,29)/t21-,22+,23+/m0/s1
InChIKey
WLWJACADVNSTQF-YTFSRNRJSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[3-(4-phenylphenyl)propoxy]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

408.2049 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.21218 199.7
[M+Na]+ 431.19412 202.0
[M-H]- 407.19762 206.5
[M+NH4]+ 426.23872 207.9
[M+K]+ 447.16806 197.5
[M+H-H2O]+ 391.20216 189.5
[M+HCOO]- 453.20310 218.0
[M+CH3COO]- 467.21875 228.8
[M+Na-2H]- 429.17957 197.4
[M]+ 408.20435 197.0
[M]- 408.20545 197.0
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.