CID 160935

10330-04-8

Structural Information

Molecular Formula
C27H19N5O7S
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC=CC(=C5O)C(=O)O
InChI
InChI=1S/C27H19N5O7S/c28-15-9-8-14-12-23(40(37,38)39)24(26(34)19(14)13-15)32-30-21-11-10-20(16-4-1-2-5-17(16)21)29-31-22-7-3-6-18(25(22)33)27(35)36/h1-13,33-34H,28H2,(H,35,36)(H,37,38,39)
InChIKey
DSSBPJGCVLMCKK-UHFFFAOYSA-N
Compound name
3-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

557.1005 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.10778 225.3
[M+Na]+ 580.08972 237.4
[M+NH4]+ 575.13432 229.0
[M+K]+ 596.06366 230.2
[M-H]- 556.09322 232.4
[M+Na-2H]- 578.07517 233.8
[M]+ 557.09995 229.2
[M]- 557.10105 229.2
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.