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]+ 728.147976 265.7
[M+Na]+ 750.129918 279.5
[M-H]- 726.133424 268.8
[M+NH4]+ 745.174523 272.5
[M+K]+ 766.103858 266.7
[M+H-H2O]+ 710.137960 247.8
[M+HCOO]- 772.138901 273.5
[M+CH3COO]- 786.154551 292.3
[M+Na-2H]- 748.115366 290.9
[M]+ 727.14015142 307.1
[M]- 727.14124858 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.