CID 135730767

101200-49-1

Structural Information

Molecular Formula
C27H26ClN7O12S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)Cl)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)S(=O)(=O)C=C)S(=O)(=O)O
InChI
InChI=1S/C27H26ClN7O12S4/c1-3-48(37,38)12-11-47-10-9-29-26-31-25(28)32-27(33-26)30-20-15-19(50(41,42)43)13-16-14-21(51(44,45)46)23(24(36)22(16)20)35-34-17-5-7-18(8-6-17)49(39,40)4-2/h3-8,13-15,36H,1-2,9-12H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33)
InChIKey
PVJJCLDMEQJRDV-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-(2-ethenylsulfonylethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

803.02106 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.02834 228.9
[M+Na]+ 826.01028 236.5
[M+NH4]+ 821.05488 233.2
[M+K]+ 841.98422 234.2
[M-H]- 802.01378 227.4
[M+Na-2H]- 823.99573 253.2
[M]+ 803.02051 231.3
[M]- 803.02161 231.3
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

patents stripe