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 178.3
[M+Na]+ 379.07882 186.6
[M-H]- 355.08232 186.2
[M+NH4]+ 374.12342 191.4
[M+K]+ 395.05276 184.4
[M+H-H2O]+ 339.08686 171.8
[M+HCOO]- 401.08780 196.9
[M+CH3COO]- 415.10345 205.7
[M+Na-2H]- 377.06427 179.5
[M]+ 356.08905 181.6
[M]- 356.09015 181.6
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.