PubChemLite - Fusicocca-1,10(14)-diene-16-(hydroxymethyl)-3,8beta-diol (C21H34O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]\2CCC(/C2=C/[C@]3(CCC(=C3CC1O)C(C)C)C)(COC)O

InChI

InChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19?,20-,21?/m1/s1

InChIKey

PLJKAXMGXOUMBM-KNAIKSRTSA-N

Compound name

(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-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]+	335.25808	198.5
[M+Na]+	357.24002	203.1
[M-H]-	333.24352	199.7
[M+NH4]+	352.28462	208.4
[M+K]+	373.21396	201.4
[M+H-H2O]+	317.24806	195.3
[M+HCOO]-	379.24900	203.5
[M+CH3COO]-	393.26465	233.9
[M+Na-2H]-	355.22547	192.4
[M]+	334.25025	197.7
[M]-	334.25135	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

198.5

[M+Na]+

357.24002

203.1

[M-H]-

333.24352

199.7

[M+NH4]+

352.28462

208.4

[M+K]+

373.21396

201.4

[M+H-H2O]+

317.24806

195.3

[M+HCOO]-

379.24900

203.5

[M+CH3COO]-

393.26465

233.9

[M+Na-2H]-

355.22547

192.4

[M]+

334.25025

197.7

[M]-

334.25135

197.7

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

Fusicocca-1,10(14)-diene-16-(hydroxymethyl)-3,8beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe