CID 170915

50814-29-4

Structural Information

Molecular Formula
C28H24N4O8S2
SMILES
CC1=C(C=CC(=C1)O)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4)O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O8S2/c1-17-13-23(33)9-11-25(17)31-29-21-7-5-19(27(15-21)41(35,36)37)3-4-20-6-8-22(16-28(20)42(38,39)40)30-32-26-12-10-24(34)14-18(26)2/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKey
PUMCJTNRNVJZMT-UHFFFAOYSA-N
Compound name
5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.1036 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.11088 241.3
[M+Na]+ 631.09282 245.9
[M-H]- 607.09632 252.4
[M+NH4]+ 626.13742 241.7
[M+K]+ 647.06676 240.1
[M+H-H2O]+ 591.10086 229.1
[M+HCOO]- 653.10180 255.2
[M+CH3COO]- 667.11745 265.3
[M+Na-2H]- 629.07827 247.1
[M]+ 608.10305 246.9
[M]- 608.10415 246.9
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.