CID 171120998

Poprunellelactone

Structural Information

Molecular Formula
C10H16O3
SMILES
CCCCC[C@@H]1[C@@H](C=CC(=O)O1)O
InChI
InChI=1S/C10H16O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h6-9,11H,2-5H2,1H3/t8-,9-/m1/s1
InChIKey
PXBSVQSCXKMEGT-RKDXNWHRSA-N
Compound name
(2R,3R)-3-hydroxy-2-pentyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 140.0
[M+Na]+ 207.09916 146.6
[M-H]- 183.10266 142.6
[M+NH4]+ 202.14376 158.2
[M+K]+ 223.07310 145.9
[M+H-H2O]+ 167.10720 134.6
[M+HCOO]- 229.10814 159.8
[M+CH3COO]- 243.12379 179.9
[M+Na-2H]- 205.08461 144.9
[M]+ 184.10939 140.6
[M]- 184.11049 140.6
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.