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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.190376	184.8
[M+Na]+	377.172318	191.4
[M-H]-	353.175824	192.9
[M+NH4]+	372.216923	199.0
[M+K]+	393.146258	187.8
[M+H-H2O]+	337.180360	178.4
[M+HCOO]-	399.181301	201.3
[M+CH3COO]-	413.196951	209.8
[M+Na-2H]-	375.157766	186.3
[M]+	354.18255142	185.6
[M]-	354.18364858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe