CID 165361184

Dtxsid801341348

Structural Information

Molecular Formula
C30H19Cl3N9O12S3
SMILES
C1=CC(=CC(=C1)N=NC2=CC=CC(=C2)NC3=C(C(=NC(=N3)Cl)Cl)Cl)[C-](N=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C30H19Cl3N9O12S3/c31-24-26(32)35-30(33)36-28(24)34-15-4-2-6-17(10-15)38-37-16-5-1-3-14(9-16)27(41-39-21-8-7-18(55(46,47)48)11-20(21)29(44)45)42-40-22-12-19(56(49,50)51)13-23(25(22)43)57(52,53)54/h1-13,43H,(H,44,45)(H,34,35,36)(H,46,47,48)(H,49,50,51)(H,52,53,54)/q-1
InChIKey
BZYWNRKNBPKRKY-UHFFFAOYSA-N
Compound name
2-[[[(2-hydroxy-3,5-disulfophenyl)diazenyl]-[3-[[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]methyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.9381 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.94538 227.6
[M+Na]+ 920.92732 239.0
[M-H]- 896.93082 232.5
[M+NH4]+ 915.97192 234.3
[M+K]+ 936.90126 226.8
[M+H-H2O]+ 880.93536 214.0
[M+HCOO]- 942.93630 235.9
[M+CH3COO]- 956.95195 239.4
[M+Na-2H]- 918.91277 261.0
[M]+ 897.93755 268.7
[M]- 897.93865 268.7
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.