CID 5794267

Nsc690953

Structural Information

Molecular Formula
C25H23N3O4
SMILES
CN(C)C1=CC=C(C=C1)/C=C(/C(=O)NC2=CC=CC=C2C(=O)O)\NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H23N3O4/c1-28(2)19-14-12-17(13-15-19)16-22(27-23(29)18-8-4-3-5-9-18)24(30)26-21-11-7-6-10-20(21)25(31)32/h3-16H,1-2H3,(H,26,30)(H,27,29)(H,31,32)/b22-16-
InChIKey
BENCLXJGOPPQNA-JWGURIENSA-N
Compound name
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.16885 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17613 203.5
[M+Na]+ 452.15807 204.7
[M-H]- 428.16157 212.2
[M+NH4]+ 447.20267 210.6
[M+K]+ 468.13201 201.7
[M+H-H2O]+ 412.16611 192.7
[M+HCOO]- 474.16705 224.8
[M+CH3COO]- 488.18270 236.4
[M+Na-2H]- 450.14352 202.7
[M]+ 429.16830 201.9
[M]- 429.16940 201.9
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.