PubChemLite - Isopropyl-tetramethyl-sulfanyl-[?]one (C22H26O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC2=C([C@H]1S)C3=C(C(=CC(=O)O3)C(C)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C22H26O4S/c1-10(2)14-9-15(23)25-20-16(14)19-13(7-8-22(5,6)26-19)18-17(20)21(27)11(3)12(4)24-18/h7-12,21,27H,1-6H3/t11-,12-,21-/m0/s1

InChIKey

HDORSGGXZUJDND-OABGYEMISA-N

Compound name

(16S,17S,18S)-10,10,16,17-tetramethyl-6-propan-2-yl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

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]+	387.16246	188.8
[M+Na]+	409.14440	199.3
[M-H]-	385.14790	197.3
[M+NH4]+	404.18900	203.1
[M+K]+	425.11834	198.8
[M+H-H2O]+	369.15244	181.7
[M+HCOO]-	431.15338	196.0
[M+CH3COO]-	445.16903	199.7
[M+Na-2H]-	407.12985	191.5
[M]+	386.15463	197.0
[M]-	386.15573	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16246

188.8

[M+Na]+

409.14440

199.3

[M-H]-

385.14790

197.3

[M+NH4]+

404.18900

203.1

[M+K]+

425.11834

198.8

[M+H-H2O]+

369.15244

181.7

[M+HCOO]-

431.15338

196.0

[M+CH3COO]-

445.16903

199.7

[M+Na-2H]-

407.12985

191.5

[M]+

386.15463

197.0

[M]-

386.15573

197.0

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

Isopropyl-tetramethyl-sulfanyl-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe