CID 10405953

Butyrolactone ii

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-/m1/s1
InChIKey
AEKPZNDJHWFONI-LJQANCHMSA-N
Compound name
methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

356.0896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.096876 178.3
[M+Na]+ 379.078818 186.6
[M-H]- 355.082324 186.2
[M+NH4]+ 374.123423 191.4
[M+K]+ 395.052758 184.4
[M+H-H2O]+ 339.086860 171.8
[M+HCOO]- 401.087801 196.9
[M+CH3COO]- 415.103451 205.7
[M+Na-2H]- 377.064266 179.5
[M]+ 356.08905142 181.6
[M]- 356.09014858 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

patents stripe