CID 172378

69013-32-7

Structural Information

Molecular Formula
C34H25ClN8O10S4
SMILES
CC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)OS(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)C6=NC7=C(S6)C=C(C=C7)C)Cl)O
InChI
InChI=1S/C34H25ClN8O10S4/c1-17-3-8-22(9-4-17)42-43-29-27(56(48,49)53-57(50,51)52)15-20-14-23(55(45,46)47)16-25(28(20)30(29)44)38-34-40-32(35)39-33(41-34)36-21-10-6-19(7-11-21)31-37-24-12-5-18(2)13-26(24)54-31/h3-16,44H,1-2H3,(H,45,46,47)(H,50,51,52)(H2,36,38,39,40,41)
InChIKey
KQKCBTPRNKSWPJ-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfooxysulfonylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

868.0265 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.03378 250.1
[M+Na]+ 891.01572 259.1
[M+NH4]+ 886.06032 255.3
[M+K]+ 906.98966 257.2
[M-H]- 867.01922 250.6
[M+Na-2H]- 889.00117 271.6
[M]+ 868.02595 253.7
[M]- 868.02705 253.7
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

patents stripe