PubChemLite - Fosa glucoside (C13H10F17NO7S)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)O)O)ONS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C13H10F17NO7S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)39(35,36)31-38-4-2(32)1-37-5(34)3(4)33/h2-5,31-34H,1H2

InChIKey

ZXXWKIPYPAQAPJ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2,3,5-trihydroxyoxan-4-yl)oxyoctane-1-sulfonamide

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]+	647.99794	178.4
[M+Na]+	669.97988	180.8
[M-H]-	645.98338	190.0
[M+NH4]+	665.02448	186.2
[M+K]+	685.95382	188.7
[M+H-H2O]+	629.98792	166.1
[M+HCOO]-	691.98886	201.1
[M+CH3COO]-	706.00451	251.5
[M+Na-2H]-	667.96533	174.5
[M]+	646.99011	176.8
[M]-	646.99121	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.99794

178.4

[M+Na]+

669.97988

180.8

[M-H]-

645.98338

190.0

[M+NH4]+

665.02448

186.2

[M+K]+

685.95382

188.7

[M+H-H2O]+

629.98792

166.1

[M+HCOO]-

691.98886

201.1

[M+CH3COO]-

706.00451

251.5

[M+Na-2H]-

667.96533

174.5

[M]+

646.99011

176.8

[M]-

646.99121

176.8

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

Fosa glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe