CID 90659186

Neopentalenolactone d(1-)

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1[C@]23CC(CC2C=C([C@@H]3CC(=O)O1)C(=O)O)(C)C
InChI
InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9?,11-,15+/m0/s1
InChIKey
ZMLAXRVFMBEJIF-XNJYERNQSA-N
Compound name
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

264.13617 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.2
[M+Na]+ 287.12539 166.5
[M-H]- 263.12889 163.7
[M+NH4]+ 282.16999 182.4
[M+K]+ 303.09933 164.3
[M+H-H2O]+ 247.13343 155.6
[M+HCOO]- 309.13437 173.9
[M+CH3COO]- 323.15002 195.1
[M+Na-2H]- 285.11084 159.6
[M]+ 264.13562 158.3
[M]- 264.13672 158.3
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.