CID 112257

Dtxsid90890033

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 269.7
[M+Na]+ 779.12008 282.2
[M-H]- 755.12358 273.1
[M+NH4]+ 774.16468 276.2
[M+K]+ 795.09402 270.9
[M+H-H2O]+ 739.12812 253.6
[M+HCOO]- 801.12906 277.1
[M+CH3COO]- 815.14471 279.8
[M+Na-2H]- 777.10553 296.5
[M]+ 756.13031 312.6
[M]- 756.13141 312.6
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.