CID 135564692

Xqh651a0qg

Structural Information

Molecular Formula
C35H27N9O12S3
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)N)O)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H27N9O12S3/c36-20-3-14-26(27(45)17-20)42-39-23-8-6-21(7-9-23)38-35(47)18-1-4-22(5-2-18)40-43-32-28(58(51,52)53)15-19-16-29(59(54,55)56)33(34(46)30(19)31(32)37)44-41-24-10-12-25(13-11-24)57(48,49)50/h1-17,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
WTRKQBWQOMMJBY-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

861.0941 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.10138 289.4
[M+Na]+ 884.08332 301.7
[M-H]- 860.08682 294.2
[M+NH4]+ 879.12792 296.4
[M+K]+ 900.05726 292.4
[M+H-H2O]+ 844.09136 273.6
[M+HCOO]- 906.09230 296.5
[M+CH3COO]- 920.10795 298.6
[M+Na-2H]- 882.06877 320.1
[M]+ 861.09355 335.5
[M]- 861.09465 335.5
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.