PubChemLite - 7-deacetylazorellano (C20H34O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)O)C

InChI

InChI=1S/C20H34O2/c1-12(2)13-6-7-14-17(13,3)11-16(21)18(4)8-9-19(5,22)15-10-20(14,15)18/h12-16,21-22H,6-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

InChIKey

ILPDTSYRHIBYGR-XYEKPRFQSA-N

Compound name

(1R,2R,5R,6R,8S,9S,12R,13R)-6,9,12-trimethyl-5-propan-2-yltetracyclo[7.5.0.01,13.02,6]tetradecane-8,12-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]+	307.26318	175.2
[M+Na]+	329.24512	183.2
[M-H]-	305.24862	179.0
[M+NH4]+	324.28972	196.2
[M+K]+	345.21906	179.7
[M+H-H2O]+	289.25316	172.8
[M+HCOO]-	351.25410	182.1
[M+CH3COO]-	365.26975	184.5
[M+Na-2H]-	327.23057	176.5
[M]+	306.25535	174.9
[M]-	306.25645	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.26318

175.2

[M+Na]+

329.24512

183.2

[M-H]-

305.24862

179.0

[M+NH4]+

324.28972

196.2

[M+K]+

345.21906

179.7

[M+H-H2O]+

289.25316

172.8

[M+HCOO]-

351.25410

182.1

[M+CH3COO]-

365.26975

184.5

[M+Na-2H]-

327.23057

176.5

[M]+

306.25535

174.9

[M]-

306.25645

174.9

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

7-deacetylazorellano

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe