CID 135854021

Einecs 301-253-2

Structural Information

Molecular Formula
C34H26N8O12S3
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=C(C=C4)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H26N8O12S3/c35-31-30-18(15-29(57(52,53)54)33(34(30)45)42-38-20-4-2-1-3-5-20)14-28(56(49,50)51)32(31)41-39-22-10-12-25(27(16-22)55(46,47)48)36-19-6-8-21(9-7-19)37-40-24-13-11-23(43)17-26(24)44/h1-17,36,43-45H,35H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
XMSJLRWZOCIALB-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-dihydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

834.08325 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.09053 285.0
[M+Na]+ 857.07247 297.9
[M-H]- 833.07597 289.0
[M+NH4]+ 852.11707 291.8
[M+K]+ 873.04641 287.8
[M+H-H2O]+ 817.08051 269.6
[M+HCOO]- 879.08145 292.2
[M+CH3COO]- 893.09710 294.4
[M+Na-2H]- 855.05792 313.3
[M]+ 834.08270 328.7
[M]- 834.08380 328.7
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

patents stripe