PubChemLite - 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate (C22H34O3)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C)O

InChI

InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1

InChIKey

BMPKIAPYMZISRD-PQTWGXLHSA-N

Compound name

[(1S,3S,5S,8S,10S)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 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]+	347.25808	195.9
[M+Na]+	369.24002	200.0
[M-H]-	345.24352	196.5
[M+NH4]+	364.28462	204.5
[M+K]+	385.21396	198.5
[M+H-H2O]+	329.24806	191.8
[M+HCOO]-	391.24900	198.8
[M+CH3COO]-	405.26465	236.9
[M+Na-2H]-	367.22547	190.9
[M]+	346.25025	193.8
[M]-	346.25135	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.25808

195.9

[M+Na]+

369.24002

200.0

[M-H]-

345.24352

196.5

[M+NH4]+

364.28462

204.5

[M+K]+

385.21396

198.5

[M+H-H2O]+

329.24806

191.8

[M+HCOO]-

391.24900

198.8

[M+CH3COO]-

405.26465

236.9

[M+Na-2H]-

367.22547

190.9

[M]+

346.25025

193.8

[M]-

346.25135

193.8

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

10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe