CID 135484803

Nsc633425

Structural Information

Molecular Formula
C28H22N6O10S2
SMILES
C1=CC=C(C(=C1)C(=O)O)NN=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NN=NC4=CC=CC=C4C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N6O10S2/c35-27(36)21-5-1-3-7-23(21)31-33-29-19-13-11-17(25(15-19)45(39,40)41)9-10-18-12-14-20(16-26(18)46(42,43)44)30-34-32-24-8-4-2-6-22(24)28(37)38/h1-16H,(H,29,31)(H,30,32)(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b10-9+
InChIKey
LHYJQJGMABRAGF-MDZDMXLPSA-N
Compound name
2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.08386 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.09114 249.8
[M+Na]+ 689.07308 259.5
[M-H]- 665.07658 252.2
[M+NH4]+ 684.11768 255.1
[M+K]+ 705.04702 249.7
[M+H-H2O]+ 649.08112 232.3
[M+HCOO]- 711.08206 256.3
[M+CH3COO]- 725.09771 278.6
[M+Na-2H]- 687.05853 277.1
[M]+ 666.08331 287.5
[M]- 666.08441 287.5
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.