CID 103341

Dtxsid80868923

Structural Information

Molecular Formula
C27H22ClN7O11S3
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C27H22ClN7O11S3/c1-35(15-6-4-3-5-7-15)27-31-25(28)30-26(32-27)29-19-13-17(47(37,38)39)10-14-11-21(49(43,44)45)23(24(36)22(14)19)34-33-18-9-8-16(46-2)12-20(18)48(40,41)42/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)
InChIKey
YAHBNKULQWWRCQ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

751.02277 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.03005 234.8
[M+Na]+ 774.01199 247.8
[M-H]- 750.01549 234.3
[M+NH4]+ 769.05659 240.0
[M+K]+ 789.98593 231.2
[M+H-H2O]+ 734.02003 219.9
[M+HCOO]- 796.02097 241.6
[M+CH3COO]- 810.03662 245.2
[M+Na-2H]- 771.99744 252.4
[M]+ 751.02222 271.1
[M]- 751.02332 271.1
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.