CID 36687796

(4s)-butyrolactone i

Structural Information

Molecular Formula
C19H16O7
SMILES
COC(=O)[C@@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
InChIKey
AEKPZNDJHWFONI-IBGZPJMESA-N
Compound name
methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09688 179.7
[M+Na]+ 379.07882 191.6
[M+NH4]+ 374.12342 185.9
[M+K]+ 395.05276 187.9
[M-H]- 355.08232 183.3
[M+Na-2H]- 377.06427 186.0
[M]+ 356.08905 182.3
[M]- 356.09015 182.3
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.