PubChemLite - (12e)-labda-8(17),12,14-triene (C20H32)

Structural Information

Molecular Formula

SMILES

C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C

InChI

InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1

InChIKey

VJVMMXUPZGOBSN-DIUMXTPXSA-N

Compound name

(4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene

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]+	273.25768	167.6
[M+Na]+	295.23962	172.1
[M-H]-	271.24312	170.5
[M+NH4]+	290.28422	189.2
[M+K]+	311.21356	166.9
[M+H-H2O]+	255.24766	162.6
[M+HCOO]-	317.24860	180.6
[M+CH3COO]-	331.26425	204.1
[M+Na-2H]-	293.22507	167.2
[M]+	272.24985	161.8
[M]-	272.25095	161.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

273.25768

167.6

[M+Na]+

295.23962

172.1

[M-H]-

271.24312

170.5

[M+NH4]+

290.28422

189.2

[M+K]+

311.21356

166.9

[M+H-H2O]+

255.24766

162.6

[M+HCOO]-

317.24860

180.6

[M+CH3COO]-

331.26425

204.1

[M+Na-2H]-

293.22507

167.2

[M]+

272.24985

161.8

[M]-

272.25095

161.8

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

(12e)-labda-8(17),12,14-triene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe