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 230.8
[M+Na]+ 859.91402 246.2
[M-H]- 835.91752 233.7
[M+NH4]+ 854.95862 237.7
[M+K]+ 875.88796 229.1
[M+H-H2O]+ 819.92206 221.7
[M+HCOO]- 881.92300 239.4
[M+CH3COO]- 895.93865 242.8
[M+Na-2H]- 857.89947 248.0
[M]+ 836.92425 266.7
[M]- 836.92535 266.7
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.