CID 38348485

2-o-methylbutyrolactone ii

Structural Information

Molecular Formula
C20H18O7
SMILES
COC1=C([C@](OC1=O)(CC2=CC=C(C=C2)O)C(=O)OC)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H18O7/c1-25-17-16(13-5-9-15(22)10-6-13)20(19(24)26-2,27-18(17)23)11-12-3-7-14(21)8-4-12/h3-10,21-22H,11H2,1-2H3/t20-/m1/s1
InChIKey
DYMYDSWEIIXYNX-HXUWFJFHSA-N
Compound name
methyl (2R)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.10526 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 182.2
[M+Na]+ 393.09448 190.5
[M-H]- 369.09798 191.3
[M+NH4]+ 388.13908 195.4
[M+K]+ 409.06842 188.8
[M+H-H2O]+ 353.10252 175.2
[M+HCOO]- 415.10346 202.0
[M+CH3COO]- 429.11911 210.8
[M+Na-2H]- 391.07993 183.2
[M]+ 370.10471 187.5
[M]- 370.10581 187.5
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.