CID 514122

Chembl16525

Structural Information

Molecular Formula
C23H17N3O6
SMILES
C1=CC=C(C=C1)C(=O)C2=C(N(C3=C2C=CC(=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O)O)O
InChI
InChI=1S/C23H17N3O6/c27-20(13-5-2-1-3-6-13)19-17-10-9-16(12-18(17)26(32)21(19)28)25-23(31)24-15-8-4-7-14(11-15)22(29)30/h1-12,28,32H,(H,29,30)(H2,24,25,31)
InChIKey
QVKWVFCKHMNJEQ-UHFFFAOYSA-N
Compound name
3-[(3-benzoyl-1,2-dihydroxyindol-6-yl)carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

431.11172 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11900 196.4
[M+Na]+ 454.10094 202.2
[M-H]- 430.10444 203.3
[M+NH4]+ 449.14554 204.0
[M+K]+ 470.07488 198.0
[M+H-H2O]+ 414.10898 187.2
[M+HCOO]- 476.10992 215.5
[M+CH3COO]- 490.12557 227.4
[M+Na-2H]- 452.08639 197.5
[M]+ 431.11117 197.2
[M]- 431.11227 197.2
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.