CID 138975503

Penilactone d(2-)

Structural Information

Molecular Formula
C16H16O8
SMILES
CC1=CC(=C(C(=C1O)CC2=C([C@@H](OC2=O)CC(=O)O)O)O)C(=O)C
InChI
InChI=1S/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,11,20-22H,4-5H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKey
UUIXAUNVUMHZTJ-NSHDSACASA-N
Compound name
2-[(2S)-4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0845 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.091776 171.0
[M+Na]+ 359.073718 179.2
[M-H]- 335.077224 174.6
[M+NH4]+ 354.118323 182.8
[M+K]+ 375.047658 177.6
[M+H-H2O]+ 319.081760 165.7
[M+HCOO]- 381.082701 187.0
[M+CH3COO]- 395.098351 205.3
[M+Na-2H]- 357.059166 167.6
[M]+ 336.08395142 174.5
[M]- 336.08504858 174.5
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.