CID 5900894

Nsc680184

Structural Information

Molecular Formula
C36H26N2O10S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=C(C6=CC=CC=C6C=C5)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26N2O10S2/c39-33-27-7-3-1-5-21(27)13-17-29(33)35(41)37-25-15-11-23(31(19-25)49(43,44)45)9-10-24-12-16-26(20-32(24)50(46,47)48)38-36(42)30-18-14-22-6-2-4-8-28(22)34(30)40/h1-20,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48)/b10-9+
InChIKey
OQALIHIVYVLZLR-MDZDMXLPSA-N
Compound name
5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(E)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.1029 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.11018 251.4
[M+Na]+ 733.09212 252.7
[M-H]- 709.09562 257.8
[M+NH4]+ 728.13672 246.5
[M+K]+ 749.06606 249.3
[M+H-H2O]+ 693.10016 240.8
[M+HCOO]- 755.10110 254.3
[M+CH3COO]- 769.11675 272.3
[M+Na-2H]- 731.07757 270.5
[M]+ 710.10235 255.3
[M]- 710.10345 255.3
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.