CID 135853538

67906-46-1

Structural Information

Molecular Formula
C38H27N7O11S3
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=CC(=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N=NC6=C(C=CC7=C6C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H27N7O11S3/c1-21(46)39-23-3-5-24(6-4-23)40-41-33-13-15-35(31-19-26(58(51,52)53)8-11-29(31)33)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
NHVQPDRCERSMSO-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(4-acetamidophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.0931 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.10038 266.5
[M+Na]+ 876.08232 274.0
[M+NH4]+ 871.12692 271.9
[M+K]+ 892.05626 270.9
[M-H]- 852.08582 267.1
[M+Na-2H]- 874.06777 292.0
[M]+ 853.09255 270.5
[M]- 853.09365 270.5
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.