CID 175143

72749-87-2

Structural Information

Molecular Formula
C35H28N6O9S2
SMILES
CC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O9S2/c1-19-7-3-5-9-27(19)38-40-31-29(51(45,46)47)17-21-15-23(11-13-25(21)33(31)42)36-35(44)37-24-12-14-26-22(16-24)18-30(52(48,49)50)32(34(26)43)41-39-28-10-6-4-8-20(28)2/h3-18,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)
InChIKey
MQFCRYOPWLHOLJ-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

740.1359 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.14318 253.6
[M+Na]+ 763.12512 259.9
[M+NH4]+ 758.16972 258.1
[M+K]+ 779.09906 257.0
[M-H]- 739.12862 252.7
[M+Na-2H]- 761.11057 276.7
[M]+ 740.13535 256.5
[M]- 740.13645 256.5
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.