PubChemLite - (+)-3.beta.-acetoxymanool (C22H36O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC[C@](C)(C=C)O)C

InChI

InChI=1S/C22H36O3/c1-8-21(6,24)13-11-17-15(2)9-10-18-20(4,5)19(25-16(3)23)12-14-22(17,18)7/h8,17-19,24H,1-2,9-14H2,3-7H3/t17-,18-,19-,21-,22+/m0/s1

InChIKey

SRDCSTQQSUOKSR-YOWRRBNZSA-N

Compound name

[(2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 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	184.6
[M+Na]+	371.25567	188.9
[M-H]-	347.25917	186.1
[M+NH4]+	366.30027	202.7
[M+K]+	387.22961	185.1
[M+H-H2O]+	331.26371	180.7
[M+HCOO]-	393.26465	194.3
[M+CH3COO]-	407.28030	215.4
[M+Na-2H]-	369.24112	184.2
[M]+	348.26590	182.4
[M]-	348.26700	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.27373

184.6

[M+Na]+

371.25567

188.9

[M-H]-

347.25917

186.1

[M+NH4]+

366.30027

202.7

[M+K]+

387.22961

185.1

[M+H-H2O]+

331.26371

180.7

[M+HCOO]-

393.26465

194.3

[M+CH3COO]-

407.28030

215.4

[M+Na-2H]-

369.24112

184.2

[M]+

348.26590

182.4

[M]-

348.26700

182.4

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

(+)-3.beta.-acetoxymanool

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe