CID 5468136

Nsc664896

Structural Information

Molecular Formula
C30H22N2O16S2
SMILES
C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2C(=O)O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4C(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22N2O16S2/c33-17-7-9-19(35)25(29(39)40)23(17)27(37)31-15-5-3-13(21(11-15)49(43,44)45)1-2-14-4-6-16(12-22(14)50(46,47)48)32-28(38)24-18(34)8-10-20(36)26(24)30(41)42/h1-12,33-36H,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)/b2-1+
InChIKey
MAFGXBYYKRXEGA-OWOJBTEDSA-N
Compound name
2-[[4-[(E)-2-[4-[(2-carboxy-3,6-dihydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-3,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.0411 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.04838 242.0
[M+Na]+ 753.03032 251.7
[M-H]- 729.03382 246.7
[M+NH4]+ 748.07492 247.4
[M+K]+ 769.00426 239.3
[M+H-H2O]+ 713.03836 226.1
[M+HCOO]- 775.03930 248.9
[M+CH3COO]- 789.05495 252.5
[M+Na-2H]- 751.01577 267.0
[M]+ 730.04055 273.4
[M]- 730.04165 273.4
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.