CID 578152

Pinifolic acid methyl ester

Structural Information

Molecular Formula
C20H32O4
SMILES
CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CC(=O)O
InChI
InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)
InChIKey
HPQKNJHVWUWAOR-UHFFFAOYSA-N
Compound name
5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

336.23007 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 181.6
[M+Na]+ 359.219288 184.4
[M-H]- 335.222794 181.4
[M+NH4]+ 354.263893 198.7
[M+K]+ 375.193228 181.2
[M+H-H2O]+ 319.227330 177.6
[M+HCOO]- 381.228271 190.1
[M+CH3COO]- 395.243921 210.1
[M+Na-2H]- 357.204736 178.8
[M]+ 336.22952142 177.2
[M]- 336.23061858 177.2
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