CID 19505

Methyl pimara-8(14),15-dien-18-oate

Structural Information

Molecular Formula
C21H32O2
SMILES
C[C@]12CCC[C@@](C1CCC3=CC(CCC23)(C)C=C)(C)C(=O)OC
InChI
InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16?,17?,19?,20-,21-/m1/s1
InChIKey
BGCXKCIPDDNDEV-ZVMPEUKOSA-N
Compound name
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.247506 178.0
[M+Na]+ 339.229448 183.0
[M-H]- 315.232954 181.5
[M+NH4]+ 334.274053 200.3
[M+K]+ 355.203388 178.9
[M+H-H2O]+ 299.237490 171.6
[M+HCOO]- 361.238431 188.8
[M+CH3COO]- 375.254081 209.8
[M+Na-2H]- 337.214896 180.0
[M]+ 316.23968142 173.7
[M]- 316.24077858 173.7
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

No patent data available for this compound.