CID 13710755

Methyl levopimarate

Structural Information

Molecular Formula
C21H32O2
SMILES
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C
InChI
InChI=1S/C21H32O2/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/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
InChIKey
SGPKKYHABMKBPF-UYWIDEMCSA-N
Compound name
methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

316.24023 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 180.0
[M+Na]+ 339.22945 190.5
[M+NH4]+ 334.27405 191.9
[M+K]+ 355.20339 179.4
[M-H]- 315.23295 182.9
[M+Na-2H]- 337.21490 184.8
[M]+ 316.23968 182.7
[M]- 316.24078 182.7
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