CID 14864220

3-oxo-1,4,11(13)-eudesmatrien-12-oic acid

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C(=O)O

InChI

InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)

InChIKey

FPCQVGOUFYTXFX-UHFFFAOYSA-N

Compound name

2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.1256 Da
Monoisotopic Mass: 2.7
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]+	247.132876	154.2
[M+Na]+	269.114818	160.9
[M-H]-	245.118324	157.0
[M+NH4]+	264.159423	174.0
[M+K]+	285.088758	157.7
[M+H-H2O]+	229.122860	149.4
[M+HCOO]-	291.123801	169.9
[M+CH3COO]-	305.139451	193.9
[M+Na-2H]-	267.100266	156.0
[M]+	246.12505142	151.4
[M]-	246.12614858	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.