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 228.4
[M+Na]+ 779.95718 243.5
[M-H]- 755.96068 230.0
[M+NH4]+ 775.00178 234.9
[M+K]+ 795.93112 226.5
[M+H-H2O]+ 739.96522 217.1
[M+HCOO]- 801.96616 236.7
[M+CH3COO]- 815.98181 275.9
[M+Na-2H]- 777.94263 245.5
[M]+ 756.96741 264.5
[M]- 756.96851 264.5
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.