PubChemLite - Vinigrol (C20H34O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]([C@@H]2CC[C@H]([C@@]3([C@H]1C=C([C@H]([C@H]23)O)CO)O)C)C(C)C

InChI

InChI=1S/C20H34O3/c1-11(2)15-7-5-12(3)17-9-14(10-21)19(22)18-16(15)8-6-13(4)20(17,18)23/h9,11-13,15-19,21-23H,5-8,10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20-/m0/s1

InChIKey

UADXIAKXDDMQEN-VGZBWQSVSA-N

Compound name

(1S,2R,5S,6S,9S,10R,13S,14S)-12-(hydroxymethyl)-2,9-dimethyl-6-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol

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]+	323.25808	183.4
[M+Na]+	345.24002	186.0
[M+NH4]+	340.28462	186.0
[M+K]+	361.21396	183.3
[M-H]-	321.24352	183.5
[M+Na-2H]-	343.22547	182.7
[M]+	322.25025	183.7
[M]-	322.25135	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.25808

183.4

[M+Na]+

345.24002

186.0

[M+NH4]+

340.28462

186.0

[M+K]+

361.21396

183.3

[M-H]-

321.24352

183.5

[M+Na-2H]-

343.22547

182.7

[M]+

322.25025

183.7

[M]-

322.25135

183.7

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

Vinigrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe