PubChemLite - (dimethyl-methylsulfonyl-oxo-[?]yl) acetate (C22H32O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)S(=O)(=O)C)C)C

InChI

InChI=1S/C22H32O6S/c1-12(23)27-17-6-5-14-13-7-10-22-19(28-22)18(24)16(29(4,25)26)11-21(22,3)15(13)8-9-20(14,17)2/h13-17,19H,5-11H2,1-4H3/t13?,14?,15?,16?,17-,19+,20-,21+,22+/m0/s1

InChIKey

GCWPVJGTBSGAHN-PWITVDBJSA-N

Compound name

[(2R,6S,8S,15S,16S)-2,16-dimethyl-4-methylsulfonyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] 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]+	425.19924	194.0
[M+Na]+	447.18118	200.5
[M-H]-	423.18468	199.4
[M+NH4]+	442.22578	209.0
[M+K]+	463.15512	199.7
[M+H-H2O]+	407.18922	191.5
[M+HCOO]-	469.19016	193.8
[M+CH3COO]-	483.20581	226.7
[M+Na-2H]-	445.16663	197.5
[M]+	424.19141	199.7
[M]-	424.19251	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19924

194.0

[M+Na]+

447.18118

200.5

[M-H]-

423.18468

199.4

[M+NH4]+

442.22578

209.0

[M+K]+

463.15512

199.7

[M+H-H2O]+

407.18922

191.5

[M+HCOO]-

469.19016

193.8

[M+CH3COO]-

483.20581

226.7

[M+Na-2H]-

445.16663

197.5

[M]+

424.19141

199.7

[M]-

424.19251

199.7

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

(dimethyl-methylsulfonyl-oxo-[?]yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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