CID 61182

Ethyl abietate

Structural Information

Molecular Formula
C22H34O2
SMILES
CCOC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CCC(=C3)C(C)C)C)C
InChI
InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1
InChIKey
AGUBCDYYAKENKG-YVNJGZBMSA-N
Compound name
ethyl (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

compound 2d structure
3
Annotation Hits

1
References

460
Patents

330.2559 Da
Monoisotopic Mass

5.5
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

literature stripe

Patent stripe

patents stripe