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]+ 337.09178 171.0
[M+Na]+ 359.07372 179.2
[M-H]- 335.07722 174.6
[M+NH4]+ 354.11832 182.8
[M+K]+ 375.04766 177.6
[M+H-H2O]+ 319.08176 165.7
[M+HCOO]- 381.08270 187.0
[M+CH3COO]- 395.09835 205.3
[M+Na-2H]- 357.05917 167.6
[M]+ 336.08395 174.5
[M]- 336.08505 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

literature stripe

Patent stripe

No patent data available for this compound.