CID 136180152

Cuprate(3-), (3-((4-((5-((((2,3-dichloro-6-quinoxalinyl)carbonyl)methylamino)methyl)-2-sulfophenyl)azo)-2-hydroxy-5-methylphenyl)azo)-4-hydroxy-2,7-naphthalenedisulfonato(5-))-, trisodium

Structural Information

Molecular Formula
C34H25Cl2N7O12S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)CN(C)C(=O)C3=CC4=C(C=C3)N=C(C(=N4)Cl)Cl)S(=O)(=O)O)O)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25Cl2N7O12S3/c1-16-9-25(40-42-30-29(58(53,54)55)13-19-11-20(56(47,48)49)5-6-21(19)31(30)45)27(44)14-23(16)39-41-26-10-17(3-8-28(26)57(50,51)52)15-43(2)34(46)18-4-7-22-24(12-18)38-33(36)32(35)37-22/h3-14,44-45H,15H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
OBDMBSFDMNZPOS-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.01 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.01728 228.8
[M+Na]+ 911.99922 236.7
[M+NH4]+ 907.04382 234.4
[M+K]+ 927.97316 236.6
[M-H]- 888.00272 229.4
[M+Na-2H]- 909.98467 256.2
[M]+ 889.00945 232.5
[M]- 889.01055 232.5
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.