CID 112257

69205-10-3

Structural Information

Molecular Formula
C35H28N6O10S2
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=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O10S2/c1-19-7-3-4-8-26(19)38-40-31-29(52(45,46)47)17-20-15-22(11-13-24(20)33(31)42)36-35(44)37-23-12-14-25-21(16-23)18-30(53(48,49)50)32(34(25)43)41-39-27-9-5-6-10-28(27)51-2/h3-18,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)
InChIKey
UTNHUVMALDSFMX-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.13086 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.13814 255.9
[M+Na]+ 779.12008 262.3
[M+NH4]+ 774.16468 260.5
[M+K]+ 795.09402 259.4
[M-H]- 755.12358 255.1
[M+Na-2H]- 777.10553 279.4
[M]+ 756.13031 258.9
[M]- 756.13141 258.9
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.