CID 136171092

Dtxsid201378494

Structural Information

Molecular Formula
C25H18ClN7O11S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN7O11S3/c26-23-29-24(27-13-2-1-3-15(10-13)45(36,37)38)31-25(30-23)28-14-4-6-17-12(8-14)9-20(47(42,43)44)21(22(17)35)33-32-18-11-16(46(39,40)41)5-7-19(18)34/h1-11,34-35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,27,28,29,30,31)
InChIKey
CGDJBYIBNLYIBA-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-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

722.9915 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.99878 231.8
[M+Na]+ 745.98072 244.6
[M-H]- 721.98422 230.2
[M+NH4]+ 741.02532 236.6
[M+K]+ 761.95466 229.6
[M+H-H2O]+ 705.98876 216.9
[M+HCOO]- 767.98970 238.3
[M+CH3COO]- 782.00535 241.9
[M+Na-2H]- 743.96617 248.1
[M]+ 722.99095 265.5
[M]- 722.99205 265.5
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.