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 251.8
[M+Na]+ 891.01572 268.8
[M-H]- 867.01922 253.0
[M+NH4]+ 886.06032 258.9
[M+K]+ 906.98966 253.0
[M+H-H2O]+ 851.02376 238.3
[M+HCOO]- 913.02470 259.9
[M+CH3COO]- 927.04035 262.9
[M+Na-2H]- 889.00117 263.9
[M]+ 868.02595 295.1
[M]- 868.02705 295.1
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

patents stripe