CID 22216196

Methyl dihydroabietate

Structural Information

Molecular Formula
C21H34O2
SMILES
CC(C)C1=C[C@@H]2CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OC)C
InChI
InChI=1S/C21H34O2/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/h13-14,16-18H,6-12H2,1-5H3/t16-,17-,18+,20+,21+/m0/s1
InChIKey
MARRJGBPDCCAEK-FSAOVCISSA-N
Compound name
methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

366
Patents

318.2559 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 181.6
[M+Na]+ 341.24512 191.1
[M+NH4]+ 336.28972 193.4
[M+K]+ 357.21906 180.2
[M-H]- 317.24862 184.3
[M+Na-2H]- 339.23057 185.4
[M]+ 318.25535 184.0
[M]- 318.25645 184.0
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