CID 99938

Dibenzylbutyrolactone

Structural Information

Molecular Formula
C20H22O7
SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
InChI
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
InChIKey
ZITBJWXLODLDRH-UHFFFAOYSA-N
Compound name
3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

323
Patents

374.13657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 184.1
[M+Na]+ 397.12579 191.7
[M-H]- 373.12929 191.6
[M+NH4]+ 392.17039 196.7
[M+K]+ 413.09973 189.5
[M+H-H2O]+ 357.13383 177.4
[M+HCOO]- 419.13477 201.6
[M+CH3COO]- 433.15042 210.7
[M+Na-2H]- 395.11124 184.4
[M]+ 374.13602 188.0
[M]- 374.13712 188.0
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