CID 394561

Nsc698125

Structural Information

Molecular Formula
C35H30N2O14
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2OC)C(=O)O)CC3=CC(=C(C(=C3)NC(=O)C4=CC(=C(C=C4)OC)C(=O)O)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C35H30N2O14/c1-48-26-7-5-18(14-20(26)32(40)41)30(38)36-24-12-16(10-22(34(44)45)28(24)50-3)9-17-11-23(35(46)47)29(51-4)25(13-17)37-31(39)19-6-8-27(49-2)21(15-19)33(42)43/h5-8,10-15H,9H2,1-4H3,(H,36,38)(H,37,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKey
PITNZPOMGLZNRY-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-5-[(3-carboxy-4-methoxybenzoyl)amino]-4-methoxyphenyl]methyl]-3-[(3-carboxy-4-methoxybenzoyl)amino]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.1697 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.17698 253.3
[M+Na]+ 725.15892 259.7
[M-H]- 701.16242 257.4
[M+NH4]+ 720.20352 257.4
[M+K]+ 741.13286 247.1
[M+H-H2O]+ 685.16696 234.9
[M+HCOO]- 747.16790 258.7
[M+CH3COO]- 761.18355 284.1
[M+Na-2H]- 723.14437 280.4
[M]+ 702.16915 283.0
[M]- 702.17025 283.0
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.