CID 136075963

68959-37-5

Structural Information

Molecular Formula
C35H29N5O9S2
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C35H29N5O9S2/c1-19-8-13-27(20(2)14-19)37-39-32-30(50(43,44)45)17-21-15-23(9-11-25(21)34(32)41)36-24-10-12-26-22(16-24)18-31(51(46,47)48)33(35(26)42)40-38-28-6-4-5-7-29(28)49-3/h4-18,36,41-42H,1-3H3,(H,43,44,45)(H,46,47,48)
InChIKey
CUGMGXLURHPVKM-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylphenyl)diazenyl]-4-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.1407 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.14798 265.7
[M+Na]+ 750.12992 279.5
[M-H]- 726.13342 268.8
[M+NH4]+ 745.17452 272.5
[M+K]+ 766.10386 266.7
[M+H-H2O]+ 710.13796 247.8
[M+HCOO]- 772.13890 273.5
[M+CH3COO]- 786.15455 292.3
[M+Na-2H]- 748.11537 290.9
[M]+ 727.14015 307.1
[M]- 727.14125 307.1
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.