CID 135571024

6473-33-2

Structural Information

Molecular Formula
C34H26N4O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C34H26N4O13S3/c1-50-28-14-18(7-11-25(28)35-37-27-17-30(53(44,45)46)23-5-3-4-6-24(23)33(27)39)19-8-12-26(29(15-19)51-2)36-38-32-31(54(47,48)49)16-20-13-21(52(41,42)43)9-10-22(20)34(32)40/h3-17,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
QOFIUPTVGWCKNZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.06586 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.073136 267.6
[M+Na]+ 817.055078 282.2
[M-H]- 793.058584 271.9
[M+NH4]+ 812.099683 274.7
[M+K]+ 833.029018 267.4
[M+H-H2O]+ 777.063120 253.9
[M+HCOO]- 839.064061 275.7
[M+CH3COO]- 853.079711 278.5
[M+Na-2H]- 815.040526 289.8
[M]+ 794.06531142 307.4
[M]- 794.06640858 307.4
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.