CID 71456144

Chembl2218886

Structural Information

Molecular Formula
C22H32O4
SMILES
C1CC(=O)C(C1CCC(=O)COC2=CC=CC=C2)CCCCCCCO
InChI
InChI=1S/C22H32O4/c23-16-8-3-1-2-7-11-21-18(13-15-22(21)25)12-14-19(24)17-26-20-9-5-4-6-10-20/h4-6,9-10,18,21,23H,1-3,7-8,11-17H2
InChIKey
CQGDJYVHVNYIMQ-UHFFFAOYSA-N
Compound name
2-(7-hydroxyheptyl)-3-(3-oxo-4-phenoxybutyl)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 191.7
[M+Na]+ 383.21929 193.9
[M-H]- 359.22279 195.1
[M+NH4]+ 378.26389 205.0
[M+K]+ 399.19323 189.4
[M+H-H2O]+ 343.22733 183.7
[M+HCOO]- 405.22827 209.8
[M+CH3COO]- 419.24392 213.6
[M+Na-2H]- 381.20474 188.1
[M]+ 360.22952 194.0
[M]- 360.23062 194.0
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

No patent data available for this compound.