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
3
Annotation Hits

0
References

37
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 183.7
[M+Na]+ 353.24512 187.5
[M-H]- 329.24862 187.0
[M+NH4]+ 348.28972 203.5
[M+K]+ 369.21906 183.9
[M+H-H2O]+ 313.25316 176.8
[M+HCOO]- 375.25410 194.4
[M+CH3COO]- 389.26975 214.2
[M+Na-2H]- 351.23057 183.7
[M]+ 330.25535 180.8
[M]- 330.25645 180.8
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