CID 136033671

72894-26-9

Structural Information

Molecular Formula
C26H20ClN5O12S4
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN5O12S4/c1-12-21(27)25(30-26(28-12)45(2,34)35)29-18-11-15(46(36,37)38)9-14-10-19(47(39,40)41)22(23(33)20(14)18)32-31-17-8-7-13-5-3-4-6-16(13)24(17)48(42,43)44/h3-11,33H,1-2H3,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
PDOASFSBJRYIMW-UHFFFAOYSA-N
Compound name
5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.96796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.97524 221.9
[M+Na]+ 779.95718 229.5
[M+NH4]+ 775.00178 226.1
[M+K]+ 795.93112 229.1
[M-H]- 755.96068 220.6
[M+Na-2H]- 777.94263 246.7
[M]+ 756.96741 224.1
[M]- 756.96851 224.1
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.