CID 14697

Methyl dehydroabietate

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C
InChI
InChI=1S/C21H30O2/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/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
InChIKey
PGZCJOPTDHWYES-HMXCVIKNSA-N
Compound name
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

361
Patents

314.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 177.9
[M+Na]+ 337.21380 183.2
[M-H]- 313.21730 181.9
[M+NH4]+ 332.25840 198.5
[M+K]+ 353.18774 179.7
[M+H-H2O]+ 297.22184 171.1
[M+HCOO]- 359.22278 190.5
[M+CH3COO]- 373.23843 210.8
[M+Na-2H]- 335.19925 179.5
[M]+ 314.22403 176.1
[M]- 314.22513 176.1
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