PubChemLite - Pinusolide (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC

InChI

InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1

InChIKey

WTKBZJAWPZXKJU-NLEAXPPASA-N

Compound name

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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]+	347.22170	182.7
[M+Na]+	369.20364	187.7
[M-H]-	345.20714	189.5
[M+NH4]+	364.24824	201.4
[M+K]+	385.17758	185.1
[M+H-H2O]+	329.21168	177.2
[M+HCOO]-	391.21262	195.9
[M+CH3COO]-	405.22827	212.8
[M+Na-2H]-	367.18909	181.5
[M]+	346.21387	181.0
[M]-	346.21497	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

182.7

[M+Na]+

369.20364

187.7

[M-H]-

345.20714

189.5

[M+NH4]+

364.24824

201.4

[M+K]+

385.17758

185.1

[M+H-H2O]+

329.21168

177.2

[M+HCOO]-

391.21262

195.9

[M+CH3COO]-

405.22827

212.8

[M+Na-2H]-

367.18909

181.5

[M]+

346.21387

181.0

[M]-

346.21497

181.0

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

Pinusolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe