PubChemLite - Azorellanol (C22H36O3)

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)OC(=O)C)C

InChI

InChI=1S/C22H36O3/c1-13(2)15-7-8-16-19(15,4)12-18(25-14(3)23)20(5)9-10-21(6,24)17-11-22(16,17)20/h13,15-18,24H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1

InChIKey

KLONPCIQOJGNBV-NBWOUMIXSA-N

Compound name

[(1R,2R,5R,6R,8S,9S,12R,13R)-12-hydroxy-6,9,12-trimethyl-5-propan-2-yl-8-tetracyclo[7.5.0.01,13.02,6]tetradecanyl] 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]+	349.27373	185.6
[M+Na]+	371.25567	192.8
[M-H]-	347.25917	190.1
[M+NH4]+	366.30027	205.3
[M+K]+	387.22961	190.2
[M+H-H2O]+	331.26371	183.1
[M+HCOO]-	393.26465	192.4
[M+CH3COO]-	407.28030	216.8
[M+Na-2H]-	369.24112	185.5
[M]+	348.26590	187.6
[M]-	348.26700	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.27373

185.6

[M+Na]+

371.25567

192.8

[M-H]-

347.25917

190.1

[M+NH4]+

366.30027

205.3

[M+K]+

387.22961

190.2

[M+H-H2O]+

331.26371

183.1

[M+HCOO]-

393.26465

192.4

[M+CH3COO]-

407.28030

216.8

[M+Na-2H]-

369.24112

185.5

[M]+

348.26590

187.6

[M]-

348.26700

187.6

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

Azorellanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe