PubChemLite - Methyl abietate (C21H32O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OC)C

InChI

InChI=1S/C21H32O2/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/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1

InChIKey

OVXRPXGVKBHGQO-UYWIDEMCSA-N

Compound name

methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-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]+	317.24751	180.0
[M+Na]+	339.22945	190.5
[M+NH4]+	334.27405	191.9
[M+K]+	355.20339	179.4
[M-H]-	315.23295	182.9
[M+Na-2H]-	337.21490	184.8
[M]+	316.23968	182.7
[M]-	316.24078	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

180.0

[M+Na]+

339.22945

190.5

[M+NH4]+

334.27405

191.9

[M+K]+

355.20339

179.4

[M-H]-

315.23295

182.9

[M+Na-2H]-

337.21490

184.8

[M]+

316.23968

182.7

[M]-

316.24078

182.7

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

Methyl abietate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe