PubChemLite - Himbacine (C22H35NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C

InChI

InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1

InChIKey

FMPNFDSPHNUFOS-LPJDIUFZSA-N

Compound name

(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

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]+	346.27406	189.4
[M+Na]+	368.25600	198.7
[M+NH4]+	363.30060	197.8
[M+K]+	384.22994	192.8
[M-H]-	344.25950	194.1
[M+Na-2H]-	366.24145	188.2
[M]+	345.26623	191.8
[M]-	345.26733	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.27406

189.4

[M+Na]+

368.25600

198.7

[M+NH4]+

363.30060

197.8

[M+K]+

384.22994

192.8

[M-H]-

344.25950

194.1

[M+Na-2H]-

366.24145

188.2

[M]+

345.26623

191.8

[M]-

345.26733

191.8

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

Himbacine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe