CID 413419

Diazo brilliant green gnc

Structural Information

Molecular Formula
C35H26Cl2N6O12S3
SMILES
CCOC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)N=NC4=C(C=C5C=C(C=CC5=C4O)NC(=O)C6=CC=C(C=C6)N)S(=O)(=O)O
InChI
InChI=1S/C35H26Cl2N6O12S3/c1-2-55-29-16-27(40-41-28-14-26(37)30(15-25(28)36)57(49,50)51)24-13-21(56(46,47)48)8-10-23(24)32(29)42-43-33-31(58(52,53)54)12-18-11-20(7-9-22(18)34(33)44)39-35(45)17-3-5-19(38)6-4-17/h3-16,44H,2,38H2,1H3,(H,39,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
FJESSIPNOBLNOQ-UHFFFAOYSA-N
Compound name
7-[(4-aminobenzoyl)amino]-3-[[4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

888.0148 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.02208 253.4
[M+Na]+ 911.00402 267.9
[M-H]- 887.00752 258.9
[M+NH4]+ 906.04862 261.3
[M+K]+ 926.97796 255.1
[M+H-H2O]+ 871.01206 240.7
[M+HCOO]- 933.01300 262.4
[M+CH3COO]- 947.02865 265.4
[M+Na-2H]- 908.98947 282.8
[M]+ 888.01425 297.6
[M]- 888.01535 297.6
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

patents stripe