CID 3013728

Chembl177242

Structural Information

Molecular Formula
C17H17NO7
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C17H17NO7/c1-23-13-6-9(7-14(24-2)15(13)25-3)16(20)18-10-4-5-12(19)11(8-10)17(21)22/h4-8,19H,1-3H3,(H,18,20)(H,21,22)
InChIKey
TWRWHUQOKMGXET-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

347.1005 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10778 175.7
[M+Na]+ 370.08972 182.6
[M-H]- 346.09322 180.6
[M+NH4]+ 365.13432 187.2
[M+K]+ 386.06366 181.4
[M+H-H2O]+ 330.09776 167.5
[M+HCOO]- 392.09870 196.6
[M+CH3COO]- 406.11435 212.2
[M+Na-2H]- 368.07517 176.1
[M]+ 347.09995 180.7
[M]- 347.10105 180.7
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

patents stripe