PubChemLite - [(1r,2r,4r,9r,10s,11s,13s)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCCC([C@H]4C[C@H]3O)(C)C)C)C(=O)C2=C

InChI

InChI=1S/C22H32O4/c1-12-14-9-15(26-13(2)23)18-21(5)8-6-7-20(3,4)16(21)10-17(24)22(18,11-14)19(12)25/h14-18,24H,1,6-11H2,2-5H3/t14-,15+,16-,17-,18+,21-,22+/m1/s1

InChIKey

AOJAANAXZPWFDL-XXEBTHIASA-N

Compound name

[(1R,2R,4R,9R,10S,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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]+	361.23735	185.9
[M+Na]+	383.21929	191.9
[M-H]-	359.22279	188.2
[M+NH4]+	378.26389	209.0
[M+K]+	399.19323	186.7
[M+H-H2O]+	343.22733	181.3
[M+HCOO]-	405.22827	192.5
[M+CH3COO]-	419.24392	217.4
[M+Na-2H]-	381.20474	184.9
[M]+	360.22952	182.1
[M]-	360.23062	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

185.9

[M+Na]+

383.21929

191.9

[M-H]-

359.22279

188.2

[M+NH4]+

378.26389

209.0

[M+K]+

399.19323

186.7

[M+H-H2O]+

343.22733

181.3

[M+HCOO]-

405.22827

192.5

[M+CH3COO]-

419.24392

217.4

[M+Na-2H]-

381.20474

184.9

[M]+

360.22952

182.1

[M]-

360.23062

182.1

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

[(1r,2r,4r,9r,10s,11s,13s)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe