PubChemLite - (-)-ent-copalol (C20H34O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1

InChIKey

NERNKRPBSOBEHC-PGHZQYBFSA-N

Compound name

(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol

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	174.1
[M+Na]+	313.25018	177.8
[M-H]-	289.25368	175.4
[M+NH4]+	308.29478	194.3
[M+K]+	329.22412	172.9
[M+H-H2O]+	273.25822	169.2
[M+HCOO]-	335.25916	185.4
[M+CH3COO]-	349.27481	204.4
[M+Na-2H]-	311.23563	173.3
[M]+	290.26041	168.6
[M]-	290.26151	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.26824

174.1

[M+Na]+

313.25018

177.8

[M-H]-

289.25368

175.4

[M+NH4]+

308.29478

194.3

[M+K]+

329.22412

172.9

[M+H-H2O]+

273.25822

169.2

[M+HCOO]-

335.25916

185.4

[M+CH3COO]-

349.27481

204.4

[M+Na-2H]-

311.23563

173.3

[M]+

290.26041

168.6

[M]-

290.26151

168.6

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

(-)-ent-copalol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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