CID 5779705

Nsc660001

Structural Information

Molecular Formula
C28H22N2O16S4
SMILES
C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O16S4/c31-23-9-7-19(47(35,36)37)13-21(23)27(33)29-17-5-3-15(25(11-17)49(41,42)43)1-2-16-4-6-18(12-26(16)50(44,45)46)30-28(34)22-14-20(48(38,39)40)8-10-24(22)32/h1-14,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b2-1+
InChIKey
ZHSKMNYWKHKDDM-OWOJBTEDSA-N
Compound name
5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.9852 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.99248 236.0
[M+Na]+ 792.97442 249.2
[M-H]- 768.97792 241.2
[M+NH4]+ 788.01902 242.7
[M+K]+ 808.94836 234.6
[M+H-H2O]+ 752.98246 223.0
[M+HCOO]- 814.98340 244.3
[M+CH3COO]- 828.99905 247.8
[M+Na-2H]- 790.95987 257.7
[M]+ 769.98465 270.1
[M]- 769.98575 270.1
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.