CID 20205917

97485-13-7

Structural Information

Molecular Formula
C23H19NO5
SMILES
C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C23H19NO5/c25-21(17-7-3-1-4-8-17)24-20(22(26)27)15-16-11-13-19(14-12-16)29-23(28)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,24,25)(H,26,27)
InChIKey
UMTSYXVWHRVSQY-UHFFFAOYSA-N
Compound name
2-benzamido-3-(4-benzoyloxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

389.1263 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13358 191.5
[M+Na]+ 412.11552 193.8
[M-H]- 388.11902 198.9
[M+NH4]+ 407.16012 200.0
[M+K]+ 428.08946 190.5
[M+H-H2O]+ 372.12356 181.3
[M+HCOO]- 434.12450 210.9
[M+CH3COO]- 448.14015 219.1
[M+Na-2H]- 410.10097 192.0
[M]+ 389.12575 191.0
[M]- 389.12685 191.0
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

patents stripe