CID 4581365

6,6-bis-(4-hydroxyphenyl)-3-(1-hydroxy-1-me-ethyl)heptanoic acid gamma-lactone

Structural Information

Molecular Formula
C22H26O4
SMILES
CC1(C(CC(=O)O1)CCC(C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
InChI
InChI=1S/C22H26O4/c1-21(2)17(14-20(25)26-21)12-13-22(3,15-4-8-18(23)9-5-15)16-6-10-19(24)11-7-16/h4-11,17,23-24H,12-14H2,1-3H3
InChIKey
WWWPWLOCWANBSX-UHFFFAOYSA-N
Compound name
4-[3,3-bis(4-hydroxyphenyl)butyl]-5,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1831 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 184.8
[M+Na]+ 377.17232 191.4
[M-H]- 353.17582 192.9
[M+NH4]+ 372.21692 199.0
[M+K]+ 393.14626 187.8
[M+H-H2O]+ 337.18036 178.4
[M+HCOO]- 399.18130 201.3
[M+CH3COO]- 413.19695 209.8
[M+Na-2H]- 375.15777 186.3
[M]+ 354.18255 185.6
[M]- 354.18365 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe