CID 391014

Nsc689424

Structural Information

Molecular Formula
C29H22N2O16S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)NC2=CC(=CC(=C2O)C(=O)O)CC3=CC(=C(C(=C3)NS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C29H22N2O16S2/c32-22-3-1-14(10-16(22)26(36)37)48(44,45)30-20-8-12(6-18(24(20)34)28(40)41)5-13-7-19(29(42)43)25(35)21(9-13)31-49(46,47)15-2-4-23(33)17(11-15)27(38)39/h1-4,6-11,30-35H,5H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKey
JTMSDJZXFUPBFU-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-5-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]-4-hydroxyphenyl]methyl]-3-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.0411 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.04838 241.3
[M+Na]+ 741.03032 251.0
[M-H]- 717.03382 245.8
[M+NH4]+ 736.07492 246.7
[M+K]+ 757.00426 238.7
[M+H-H2O]+ 701.03836 225.5
[M+HCOO]- 763.03930 248.2
[M+CH3COO]- 777.05495 251.8
[M+Na-2H]- 739.01577 266.2
[M]+ 718.04055 272.8
[M]- 718.04165 272.8
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.