CID 71981

Oxoprostol

Structural Information

Molecular Formula
C22H32O4
SMILES
C1CC(=O)[C@@H]([C@H]1CCC(=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/t18-,21+/m0/s1
InChIKey
CQGDJYVHVNYIMQ-GHTZIAJQSA-N
Compound name
trans-(2R,3R)-2-(7-hydroxyheptyl)-3-(3-oxo-4-phenoxybutyl)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

360.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.237346 191.7
[M+Na]+ 383.219288 193.9
[M-H]- 359.222794 195.1
[M+NH4]+ 378.263893 205.0
[M+K]+ 399.193228 189.4
[M+H-H2O]+ 343.227330 183.7
[M+HCOO]- 405.228271 209.8
[M+CH3COO]- 419.243921 213.6
[M+Na-2H]- 381.204736 188.1
[M]+ 360.22952142 194.0
[M]- 360.23061858 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

literature stripe

Patent stripe

patents stripe