CID 90657850

Neopentalenolactone e

Structural Information

Molecular Formula

C₁₅H₁₈O₄

SMILES

CC1(CC2C=C([C@H]3[C@]2(C1)C(=C)OC(=O)C3)C(=O)O)C

InChI

InChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/t9?,11-,15+/m0/s1

InChIKey

NMQMLYMVPLMPSU-BRIYQRAZSA-N

Compound name

(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 262.1205 Da
Monoisotopic Mass: 2.2
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]+	263.127776	157.0
[M+Na]+	285.109718	165.6
[M-H]-	261.113224	162.5
[M+NH4]+	280.154323	181.2
[M+K]+	301.083658	162.8
[M+H-H2O]+	245.117760	154.5
[M+HCOO]-	307.118701	172.9
[M+CH3COO]-	321.134351	194.4
[M+Na-2H]-	283.095166	158.4
[M]+	262.11995142	156.4
[M]-	262.12104858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.