PubChemLite - Labd-14-ene, 8,13-epoxy-, (13r)- (C20H34O)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2[C@@]3(CCCC([C@H]3CC[C@@]2(O1)C)(C)C)C)C=C

InChI

InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1

InChIKey

IGGWKHQYMAJOHK-QVHQYWGISA-N

Compound name

(3R,4aS,6aR,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene

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]+	291.26824	169.1
[M+Na]+	313.25018	174.9
[M-H]-	289.25368	173.6
[M+NH4]+	308.29478	193.3
[M+K]+	329.22412	172.0
[M+H-H2O]+	273.25822	162.8
[M+HCOO]-	335.25916	178.6
[M+CH3COO]-	349.27481	205.8
[M+Na-2H]-	311.23563	173.6
[M]+	290.26041	164.2
[M]-	290.26151	164.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.26824

169.1

[M+Na]+

313.25018

174.9

[M-H]-

289.25368

173.6

[M+NH4]+

308.29478

193.3

[M+K]+

329.22412

172.0

[M+H-H2O]+

273.25822

162.8

[M+HCOO]-

335.25916

178.6

[M+CH3COO]-

349.27481

205.8

[M+Na-2H]-

311.23563

173.6

[M]+

290.26041

164.2

[M]-

290.26151

164.2

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

Labd-14-ene, 8,13-epoxy-, (13r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe