PubChemLite - Selvigaltin (C19H16BrF3N4O4S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1F)F)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)SC4=CC(=CN=C4)Br)CO)O

InChI

InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1

InChIKey

FNCLKJPMEFPXOR-QFACEVIFSA-N

Compound name

(2R,3R,4S,5R,6R)-2-(5-bromopyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

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]+	533.01003	205.4
[M+Na]+	554.99197	217.8
[M-H]-	530.99547	210.1
[M+NH4]+	550.03657	209.8
[M+K]+	570.96591	203.6
[M+H-H2O]+	515.00001	201.0
[M+HCOO]-	577.00095	208.3
[M+CH3COO]-	591.01660	213.5
[M+Na-2H]-	552.97742	200.7
[M]+	532.00220	222.3
[M]-	532.00330	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.01003

205.4

[M+Na]+

554.99197

217.8

[M-H]-

530.99547

210.1

[M+NH4]+

550.03657

209.8

[M+K]+

570.96591

203.6

[M+H-H2O]+

515.00001

201.0

[M+HCOO]-

577.00095

208.3

[M+CH3COO]-

591.01660

213.5

[M+Na-2H]-

552.97742

200.7

[M]+

532.00220

222.3

[M]-

532.00330

222.3

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

Selvigaltin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe