PubChemLite - [(7r,12r)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10$l^{6}-thiadispiro[4.1.4^{7}.2^{5}]tridec-8-en-12-yl]methyl benzoate (C18H20O8S)

Structural Information

Molecular Formula

SMILES

CC1(OCC2(O1)C[C@@]3(C=CS(=O)(=O)O3)[C@H](O2)COC(=O)C4=CC=CC=C4)C

InChI

InChI=1S/C18H20O8S/c1-16(2)23-12-18(25-16)11-17(8-9-27(20,21)26-17)14(24-18)10-22-15(19)13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/t14-,17+,18?/m1/s1

InChIKey

WPILEZJPCYGEKQ-NAVMLSPISA-N

Compound name

[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10lambda6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate

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]+	397.09518	179.0
[M+Na]+	419.07712	188.9
[M-H]-	395.08062	193.2
[M+NH4]+	414.12172	198.8
[M+K]+	435.05106	192.3
[M+H-H2O]+	379.08516	179.7
[M+HCOO]-	441.08610	193.2
[M+CH3COO]-	455.10175	192.1
[M+Na-2H]-	417.06257	184.3
[M]+	396.08735	188.3
[M]-	396.08845	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.09518

179.0

[M+Na]+

419.07712

188.9

[M-H]-

395.08062

193.2

[M+NH4]+

414.12172

198.8

[M+K]+

435.05106

192.3

[M+H-H2O]+

379.08516

179.7

[M+HCOO]-

441.08610

193.2

[M+CH3COO]-

455.10175

192.1

[M+Na-2H]-

417.06257

184.3

[M]+

396.08735

188.3

[M]-

396.08845

188.3

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

[(7r,12r)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10$l^{6}-thiadispiro[4.1.4^{7}.2^{5}]tridec-8-en-12-yl]methyl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe