PubChemLite - [trimethyl(oxo)[?]yl]methyl acetate (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]2CCC3[C@]1(CC[C@@H]4[C@@]3(CCCC4(C)C)C)COC2=O

InChI

InChI=1S/C22H34O4/c1-14(23)25-12-16-15-6-7-18-21(4)10-5-9-20(2,3)17(21)8-11-22(16,18)13-26-19(15)24/h15-18H,5-13H2,1-4H3/t15-,16-,17+,18?,21+,22-/m1/s1

InChIKey

DJRYIOKKJZVDDD-GYERQAKRSA-N

Compound name

[(1S,4S,9S,13R,17R)-5,5,9-trimethyl-14-oxo-15-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-17-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]+	363.25298	186.9
[M+Na]+	385.23492	190.4
[M-H]-	361.23842	190.1
[M+NH4]+	380.27952	206.8
[M+K]+	401.20886	188.3
[M+H-H2O]+	345.24296	179.1
[M+HCOO]-	407.24390	191.7
[M+CH3COO]-	421.25955	218.7
[M+Na-2H]-	383.22037	189.1
[M]+	362.24515	183.0
[M]-	362.24625	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

186.9

[M+Na]+

385.23492

190.4

[M-H]-

361.23842

190.1

[M+NH4]+

380.27952

206.8

[M+K]+

401.20886

188.3

[M+H-H2O]+

345.24296

179.1

[M+HCOO]-

407.24390

191.7

[M+CH3COO]-

421.25955

218.7

[M+Na-2H]-

383.22037

189.1

[M]+

362.24515

183.0

[M]-

362.24625

183.0

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

[trimethyl(oxo)[?]yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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