CID 11794320

Lepidiumterpenyl ester

Structural Information

Molecular Formula
C23H42O4
SMILES
CC(CCCC(C)CCC(=O)O)CCCC(C)C(=O)OCCCCCC=C
InChI
InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)
InChIKey
PASMASQJCDKBJK-UHFFFAOYSA-N
Compound name
13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.30832 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.31560 205.4
[M+Na]+ 405.29754 204.9
[M-H]- 381.30104 201.4
[M+NH4]+ 400.34214 208.2
[M+K]+ 421.27148 202.0
[M+H-H2O]+ 365.30558 198.3
[M+HCOO]- 427.30652 206.0
[M+CH3COO]- 441.32217 223.9
[M+Na-2H]- 403.28299 196.9
[M]+ 382.30777 211.6
[M]- 382.30887 211.6
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

No patent data available for this compound.