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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.315596	205.4
[M+Na]+	405.297538	204.9
[M-H]-	381.301044	201.4
[M+NH4]+	400.342143	208.2
[M+K]+	421.271478	202.0
[M+H-H2O]+	365.305580	198.3
[M+HCOO]-	427.306521	206.0
[M+CH3COO]-	441.322171	223.9
[M+Na-2H]-	403.282986	196.9
[M]+	382.30777142	211.6
[M]-	382.30886858	211.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.