CID 135853559

Dtxsid50889786

Structural Information

Molecular Formula
C38H28N8O10S3
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C=C4)N=NC5=C(C=C6C=C(C(=C(C6=C5N)O)N=NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C38H28N8O10S3/c39-35-33-22(21-32(59(54,55)56)37(38(33)47)46-42-24-10-5-2-6-11-24)20-31(58(51,52)53)36(35)45-43-26-16-14-25(15-17-26)41-44-28-18-19-29(40-23-8-3-1-4-9-23)34-27(28)12-7-13-30(34)57(48,49)50/h1-21,40,47H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
SOODQAJBHQUTMS-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.1091 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.11638 288.2
[M+Na]+ 875.09832 302.5
[M-H]- 851.10182 292.9
[M+NH4]+ 870.14292 295.8
[M+K]+ 891.07226 291.4
[M+H-H2O]+ 835.10636 272.5
[M+HCOO]- 897.10730 296.1
[M+CH3COO]- 911.12295 298.2
[M+Na-2H]- 873.08377 315.4
[M]+ 852.10855 337.1
[M]- 852.10965 337.1
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.