PubChemLite - Neoabietic acid (C20H30O2)

Structural Information

Molecular Formula

SMILES

CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C

InChI

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

InChIKey

KGMSWPSAVZAMKR-ONCXSQPRSA-N

Compound name

(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

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]+	303.23186	175.2
[M+Na]+	325.21380	178.9
[M-H]-	301.21730	177.3
[M+NH4]+	320.25840	195.4
[M+K]+	341.18774	174.5
[M+H-H2O]+	285.22184	169.4
[M+HCOO]-	347.22278	183.9
[M+CH3COO]-	361.23843	205.6
[M+Na-2H]-	323.19925	175.0
[M]+	302.22403	167.8
[M]-	302.22513	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

175.2

[M+Na]+

325.21380

178.9

[M-H]-

301.21730

177.3

[M+NH4]+

320.25840

195.4

[M+K]+

341.18774

174.5

[M+H-H2O]+

285.22184

169.4

[M+HCOO]-

347.22278

183.9

[M+CH3COO]-

361.23843

205.6

[M+Na-2H]-

323.19925

175.0

[M]+

302.22403

167.8

[M]-

302.22513

167.8

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

Neoabietic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe