CID 73073944

Ent-17-oxo-15-kauren-19-oic acid

Structural Information

Molecular Formula

C₂₀H₂₈O₃

SMILES

CC12CCCC(C1CCC34C2CCC(C3)C(=C4)C=O)(C)C(=O)O

InChI

InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)

InChIKey

DIURMAFIAYOVGU-UHFFFAOYSA-N

Compound name

14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.20386 Da
Monoisotopic Mass: 4.7
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]+	317.211136	178.5
[M+Na]+	339.193078	183.6
[M-H]-	315.196584	180.7
[M+NH4]+	334.237683	202.7
[M+K]+	355.167018	178.2
[M+H-H2O]+	299.201120	172.5
[M+HCOO]-	361.202061	187.1
[M+CH3COO]-	375.217711	187.2
[M+Na-2H]-	337.178526	180.1
[M]+	316.20331142	173.5
[M]-	316.20440858	173.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.