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]+	317.247506	179.1
[M+Na]+	339.229448	183.4
[M-H]-	315.232954	182.7
[M+NH4]+	334.274053	199.6
[M+K]+	355.203388	180.1
[M+H-H2O]+	299.237490	172.5
[M+HCOO]-	361.238431	190.2
[M+CH3COO]-	375.254081	211.3
[M+Na-2H]-	337.214896	179.8
[M]+	316.23968142	175.9
[M]-	316.24077858	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.247506

179.1

[M+Na]+

339.229448

183.4

[M-H]-

315.232954

182.7

[M+NH4]+

334.274053

199.6

[M+K]+

355.203388

180.1

[M+H-H2O]+

299.237490

172.5

[M+HCOO]-

361.238431

190.2

[M+CH3COO]-

375.254081

211.3

[M+Na-2H]-

337.214896

179.8

[M]+

316.23968142

175.9

[M]-

316.24077858

175.9

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