CID 5283054

Pge1 alcohol

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCO)O)O
InChI
InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,20+/m0/s1
InChIKey
CMHCOGHTKXUQKW-KOAZGICHSA-N
Compound name
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

340.26135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.26863 189.8
[M+Na]+ 363.25057 191.9
[M-H]- 339.25407 187.3
[M+NH4]+ 358.29517 203.3
[M+K]+ 379.22451 186.6
[M+H-H2O]+ 323.25861 183.7
[M+HCOO]- 385.25955 204.0
[M+CH3COO]- 399.27520 207.8
[M+Na-2H]- 361.23602 183.6
[M]+ 340.26080 190.6
[M]- 340.26190 190.6
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