CID 49768292

2-[[3-hydroxy-4-(4-methylphenoxy)carbonyl-phenyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C22H17NO6
SMILES
CC1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C22H17NO6/c1-13-6-9-15(10-7-13)29-22(28)18-11-8-14(12-19(18)24)23-20(25)16-4-2-3-5-17(16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKey
AWNVLGHQFLXCJU-UHFFFAOYSA-N
Compound name
2-[[3-hydroxy-4-(4-methylphenoxy)carbonylphenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1056 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11288 189.8
[M+Na]+ 414.09482 194.9
[M-H]- 390.09832 197.2
[M+NH4]+ 409.13942 198.4
[M+K]+ 430.06876 191.6
[M+H-H2O]+ 374.10286 180.2
[M+HCOO]- 436.10380 209.2
[M+CH3COO]- 450.11945 219.3
[M+Na-2H]- 412.08027 189.5
[M]+ 391.10505 190.5
[M]- 391.10615 190.5
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.