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 267.1
[M+Na]+ 763.12512 280.0
[M-H]- 739.12862 270.6
[M+NH4]+ 758.16972 273.9
[M+K]+ 779.09906 268.7
[M+H-H2O]+ 723.13316 251.0
[M+HCOO]- 785.13410 274.8
[M+CH3COO]- 799.14975 277.6
[M+Na-2H]- 761.11057 294.2
[M]+ 740.13535 311.1
[M]- 740.13645 311.1
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.