CID 103341

65277-38-5

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 226.5
[M+Na]+ 774.01199 234.0
[M+NH4]+ 769.05659 231.0
[M+K]+ 789.98593 232.6
[M-H]- 750.01549 225.3
[M+Na-2H]- 771.99744 250.6
[M]+ 751.02222 229.1
[M]- 751.02332 229.1
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.