CID 136160688

Dtxsid401381633

Structural Information

Molecular Formula
C26H20ClN7O11S3
SMILES
CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN7O11S3/c1-34(26-30-24(27)29-25(31-26)28-17-4-2-3-5-20(17)47(40,41)42)14-6-8-16-13(10-14)11-21(48(43,44)45)22(23(16)36)33-32-18-12-15(46(37,38)39)7-9-19(18)35/h2-12,35-36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31)
InChIKey
MRYIDLKIVKWWTE-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.00714 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.01442 232.4
[M+Na]+ 759.99636 245.2
[M-H]- 735.99986 231.7
[M+NH4]+ 755.04096 237.5
[M+K]+ 775.97030 229.3
[M+H-H2O]+ 720.00440 217.4
[M+HCOO]- 782.00534 239.2
[M+CH3COO]- 796.02099 242.8
[M+Na-2H]- 757.98181 249.9
[M]+ 737.00659 268.4
[M]- 737.00769 268.4
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.