CID 136075809

72639-32-8

Structural Information

Molecular Formula
C26H20ClN5O15S5
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C5=C(C=C4)C(=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN5O15S5/c1-11-21(27)25(30-26(28-11)48(2,34)35)29-13-3-4-15-12(7-13)8-20(51(42,43)44)22(23(15)33)32-31-18-6-5-16-17(24(18)52(45,46)47)9-14(49(36,37)38)10-19(16)50(39,40)41/h3-10,33H,1-2H3,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
NTCLDXQRGILBIP-UHFFFAOYSA-N
Compound name
6-[[6-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.9248 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.93208 227.6
[M+Na]+ 859.91402 235.5
[M+NH4]+ 854.95862 232.1
[M+K]+ 875.88796 235.5
[M-H]- 835.91752 227.0
[M+Na-2H]- 857.89947 253.8
[M]+ 836.92425 230.3
[M]- 836.92535 230.3
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.