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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 157.0
[M+Na]+ 285.10972 165.6
[M-H]- 261.11322 162.5
[M+NH4]+ 280.15432 181.2
[M+K]+ 301.08366 162.8
[M+H-H2O]+ 245.11776 154.5
[M+HCOO]- 307.11870 172.9
[M+CH3COO]- 321.13435 194.4
[M+Na-2H]- 283.09517 158.4
[M]+ 262.11995 156.4
[M]- 262.12105 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.