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

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@H]([C@]3(C2)C1=O)O)(C)COC(=O)C)C

InChI

InChI=1S/C22H34O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-26-14(2)23)17(21)10-18(24)22(16,11-15)19(13)25/h13,15-18,24H,5-12H2,1-4H3/t13-,15-,16+,17-,18-,20-,21+,22-/m1/s1

InChIKey

LULOWBNDQZZTNH-DDTFWELISA-N

Compound name

[(1R,2R,4S,5S,9R,10S,13R,14R)-2-hydroxy-5,9,14-trimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]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	188.8
[M+Na]+	385.23492	193.7
[M-H]-	361.23842	190.8
[M+NH4]+	380.27952	211.7
[M+K]+	401.20886	188.9
[M+H-H2O]+	345.24296	183.6
[M+HCOO]-	407.24390	195.3
[M+CH3COO]-	421.25955	216.8
[M+Na-2H]-	383.22037	188.1
[M]+	362.24515	185.3
[M]-	362.24625	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

188.8

[M+Na]+

385.23492

193.7

[M-H]-

361.23842

190.8

[M+NH4]+

380.27952

211.7

[M+K]+

401.20886

188.9

[M+H-H2O]+

345.24296

183.6

[M+HCOO]-

407.24390

195.3

[M+CH3COO]-

421.25955

216.8

[M+Na-2H]-

383.22037

188.1

[M]+

362.24515

185.3

[M]-

362.24625

185.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe