PubChemLite - 101200-49-1 (C27H26ClN7O12S4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	804.02834	234.8
[M+Na]+	826.01028	247.6
[M-H]-	802.01378	233.9
[M+NH4]+	821.05488	239.6
[M+K]+	841.98422	230.8
[M+H-H2O]+	786.01832	222.1
[M+HCOO]-	848.01926	241.3
[M+CH3COO]-	862.03491	284.7
[M+Na-2H]-	823.99573	250.8
[M]+	803.02051	267.0
[M]-	803.02161	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.02834

234.8

[M+Na]+

826.01028

247.6

[M-H]-

802.01378

233.9

[M+NH4]+

821.05488

239.6

[M+K]+

841.98422

230.8

[M+H-H2O]+

786.01832

222.1

[M+HCOO]-

848.01926

241.3

[M+CH3COO]-

862.03491

284.7

[M+Na-2H]-

823.99573

250.8

[M]+

803.02051

267.0

[M]-

803.02161

267.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

101200-49-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe