CID 171324

Abietyl acetate

Structural Information

Molecular Formula
C22H34O2
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

compound 2d structure
2
Annotation Hits

0
References

36
Patents

330.2559 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 184.4
[M+Na]+ 353.24512 194.7
[M+NH4]+ 348.28972 196.1
[M+K]+ 369.21906 183.3
[M-H]- 329.24862 187.2
[M+Na-2H]- 351.23057 188.9
[M]+ 330.25535 187.0
[M]- 330.25645 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe