PubChemLite - 480438-48-0 (C18H19F9O12S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OC(=O)C)OC(=O)C

InChI

InChI=1S/C18H19F9O12S/c1-6(28)34-5-10-11(35-7(2)29)12(36-8(3)30)13(14(38-10)37-9(4)31)39-40(32,33)18(26,27)16(21,22)15(19,20)17(23,24)25/h10-14H,5H2,1-4H3

InChIKey

RHEYHPACKVZWRD-UHFFFAOYSA-N

Compound name

[3,4,6-triacetyloxy-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)oxan-2-yl]methyl acetate

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]+	631.05263	213.7
[M+Na]+	653.03457	220.1
[M-H]-	629.03807	227.7
[M+NH4]+	648.07917	233.9
[M+K]+	669.00851	223.1
[M+H-H2O]+	613.04261	212.2
[M+HCOO]-	675.04355	234.9
[M+CH3COO]-	689.05920	253.8
[M+Na-2H]-	651.02002	207.2
[M]+	630.04480	218.5
[M]-	630.04590	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.05263

213.7

[M+Na]+

653.03457

220.1

[M-H]-

629.03807

227.7

[M+NH4]+

648.07917

233.9

[M+K]+

669.00851

223.1

[M+H-H2O]+

613.04261

212.2

[M+HCOO]-

675.04355

234.9

[M+CH3COO]-

689.05920

253.8

[M+Na-2H]-

651.02002

207.2

[M]+

630.04480

218.5

[M]-

630.04590

218.5

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

480438-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe