PubChemLite - 111850-27-2 (C24H29FN8O11S3)

Structural Information

Molecular Formula

SMILES

CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NCCOCCS(=O)(=O)C=C)F)S(=O)(=O)O)C)CS(=O)(=O)O)O

InChI

InChI=1S/C24H29FN8O11S3/c1-4-33-20(34)16(13-46(38,39)40)14(3)19(21(33)35)32-31-17-12-15(6-7-18(17)47(41,42)43)27-24-29-22(25)28-23(30-24)26-8-9-44-10-11-45(36,37)5-2/h5-7,12,34H,2,4,8-11,13H2,1,3H3,(H,38,39,40)(H,41,42,43)(H2,26,27,28,29,30)

InChIKey

FVQYLQYOKWJLSL-UHFFFAOYSA-N

Compound name

4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)pyridin-3-yl]diazenyl]benzenesulfonic 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]+	721.11745	246.5
[M+Na]+	743.09939	257.0
[M-H]-	719.10289	242.2
[M+NH4]+	738.14399	249.3
[M+K]+	759.07333	239.4
[M+H-H2O]+	703.10743	231.7
[M+HCOO]-	765.10837	250.8
[M+CH3COO]-	779.12402	279.4
[M+Na-2H]-	741.08484	259.3
[M]+	720.10962	272.7
[M]-	720.11072	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.11745

246.5

[M+Na]+

743.09939

257.0

[M-H]-

719.10289

242.2

[M+NH4]+

738.14399

249.3

[M+K]+

759.07333

239.4

[M+H-H2O]+

703.10743

231.7

[M+HCOO]-

765.10837

250.8

[M+CH3COO]-

779.12402

279.4

[M+Na-2H]-

741.08484

259.3

[M]+

720.10962

272.7

[M]-

720.11072

272.7

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

111850-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe