PubChemLite - Methyl tetrahydroabietate (C21H36O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H36O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h14-18H,6-13H2,1-5H3/t15-,16+,17+,18-,20-,21-/m1/s1

InChIKey

FJHHBOWEISXQJX-ORAJIYJMSA-N

Compound name

methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate

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]+	321.27883	182.0
[M+Na]+	343.26077	184.2
[M-H]-	319.26427	184.6
[M+NH4]+	338.30537	202.0
[M+K]+	359.23471	181.2
[M+H-H2O]+	303.26881	175.5
[M+HCOO]-	365.26975	190.0
[M+CH3COO]-	379.28540	212.1
[M+Na-2H]-	341.24622	180.5
[M]+	320.27100	175.8
[M]-	320.27210	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.27883

182.0

[M+Na]+

343.26077

184.2

[M-H]-

319.26427

184.6

[M+NH4]+

338.30537

202.0

[M+K]+

359.23471

181.2

[M+H-H2O]+

303.26881

175.5

[M+HCOO]-

365.26975

190.0

[M+CH3COO]-

379.28540

212.1

[M+Na-2H]-

341.24622

180.5

[M]+

320.27100

175.8

[M]-

320.27210

175.8

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

Methyl tetrahydroabietate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe