CID 135853854

72939-52-7

Structural Information

Molecular Formula
C34H29N11O10S3
SMILES
C1=CC(=CC=C1N)N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC(=C(C=C4)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H29N11O10S3/c35-18-1-4-21(5-2-18)41-44-32-28(57(50,51)52)13-17-14-29(58(53,54)55)33(34(46)30(17)31(32)38)45-42-23-10-12-26(27(16-23)56(47,48)49)39-20-6-8-22(9-7-20)40-43-25-11-3-19(36)15-24(25)37/h1-16,39,46H,35-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
QXSRSCCRGVSDEH-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.1261 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.13338 264.1
[M+Na]+ 870.11532 271.5
[M+NH4]+ 865.15992 270.4
[M+K]+ 886.08926 266.3
[M-H]- 846.11882 264.9
[M+Na-2H]- 868.10077 290.0
[M]+ 847.12555 269.0
[M]- 847.12665 269.0
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.