Abietyl acetate (C22H34O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h8,13,15,19-20H,6-7,9-12,14H2,1-5H3/t19-,20-,21-,22+/m0/s1

InChIKey

JVRVYQYYINXFCM-MYGLTJDJSA-N

Compound name

[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl acetate

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]+	331.263176	183.7
[M+Na]+	353.245118	187.5
[M-H]-	329.248624	187.0
[M+NH4]+	348.289723	203.5
[M+K]+	369.219058	183.9
[M+H-H2O]+	313.253160	176.8
[M+HCOO]-	375.254101	194.4
[M+CH3COO]-	389.269751	214.2
[M+Na-2H]-	351.230566	183.7
[M]+	330.25535142	180.8
[M]-	330.25644858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.263176

183.7

[M+Na]+

353.245118

187.5

[M-H]-

329.248624

187.0

[M+NH4]+

348.289723

203.5

[M+K]+

369.219058

183.9

[M+H-H2O]+

313.253160

176.8

[M+HCOO]-

375.254101

194.4

[M+CH3COO]-

389.269751

214.2

[M+Na-2H]-

351.230566

183.7

[M]+

330.25535142

180.8

[M]-

330.25644858

180.8

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

Abietyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe