PubChemLite - Isopimarinal (C20H30O)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C1)C=C

InChI

InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

InChIKey

NLLZQKHFTCHPED-VYJAJWGXSA-N

Compound name

(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

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]+	287.23696	170.2
[M+Na]+	309.21890	176.0
[M-H]-	285.22240	174.1
[M+NH4]+	304.26350	193.9
[M+K]+	325.19284	170.9
[M+H-H2O]+	269.22694	163.6
[M+HCOO]-	331.22788	182.3
[M+CH3COO]-	345.24353	204.6
[M+Na-2H]-	307.20435	173.6
[M]+	286.22913	164.8
[M]-	286.23023	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.23696

170.2

[M+Na]+

309.21890

176.0

[M-H]-

285.22240

174.1

[M+NH4]+

304.26350

193.9

[M+K]+

325.19284

170.9

[M+H-H2O]+

269.22694

163.6

[M+HCOO]-

331.22788

182.3

[M+CH3COO]-

345.24353

204.6

[M+Na-2H]-

307.20435

173.6

[M]+

286.22913

164.8

[M]-

286.23023

164.8

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

Isopimarinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe