CID 173451

7-amino-4-hydroxy-3-((4-(1-naphthalenylazo)-7-sulfo-1-naphthalenyl)azo)-2-naphthalenesulfonic acid

Structural Information

Molecular Formula
C30H21N5O7S2
SMILES
C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C(C=C6C=C(C=CC6=C5O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H21N5O7S2/c31-19-8-10-22-18(14-19)15-28(44(40,41)42)29(30(22)36)35-34-27-13-12-26(23-11-9-20(16-24(23)27)43(37,38)39)33-32-25-7-3-5-17-4-1-2-6-21(17)25/h1-16,36H,31H2,(H,37,38,39)(H,40,41,42)
InChIKey
KTVGDGXRDDXLNN-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-(naphthalen-1-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

627.08826 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.09554 234.9
[M+Na]+ 650.07748 241.2
[M-H]- 626.08098 245.5
[M+NH4]+ 645.12208 237.4
[M+K]+ 666.05142 237.1
[M+H-H2O]+ 610.08552 223.7
[M+HCOO]- 672.08646 248.5
[M+CH3COO]- 686.10211 240.4
[M+Na-2H]- 648.06293 250.2
[M]+ 627.08771 241.8
[M]- 627.08881 241.8
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.