PubChemLite - [trimethyl(oxo)[?]yl] acetate (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C23CC[C@@H]4[C@@](C2CCC5[C@H]3C(O1)OC5=O)(CCCC4(C)C)C

InChI

InChI=1S/C22H32O5/c1-12(23)25-19-22-11-8-14-20(2,3)9-5-10-21(14,4)15(22)7-6-13-16(22)18(27-19)26-17(13)24/h13-16,18-19H,5-11H2,1-4H3/t13?,14-,15?,16-,18?,19+,21-,22?/m0/s1

InChIKey

VZLZHRXSOUBJEF-UNWMUUHUSA-N

Compound name

[(4S,9S,18S,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-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]+	377.23226	186.8
[M+Na]+	399.21420	192.0
[M-H]-	375.21770	192.9
[M+NH4]+	394.25880	209.1
[M+K]+	415.18814	189.8
[M+H-H2O]+	359.22224	182.1
[M+HCOO]-	421.22318	192.4
[M+CH3COO]-	435.23883	195.7
[M+Na-2H]-	397.19965	186.3
[M]+	376.22443	185.7
[M]-	376.22553	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

186.8

[M+Na]+

399.21420

192.0

[M-H]-

375.21770

192.9

[M+NH4]+

394.25880

209.1

[M+K]+

415.18814

189.8

[M+H-H2O]+

359.22224

182.1

[M+HCOO]-

421.22318

192.4

[M+CH3COO]-

435.23883

195.7

[M+Na-2H]-

397.19965

186.3

[M]+

376.22443

185.7

[M]-

376.22553

185.7

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

[trimethyl(oxo)[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe