CID 165284

5094-14-4

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1
InChIKey
CDUVSQMTLOYKTR-ZHALLVOQSA-N
Compound name
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

107
Patents

354.24063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.247906 190.4
[M+Na]+ 377.229848 192.7
[M-H]- 353.233354 189.3
[M+NH4]+ 372.274453 203.7
[M+K]+ 393.203788 188.8
[M+H-H2O]+ 337.237890 184.2
[M+HCOO]- 399.238831 205.5
[M+CH3COO]- 413.254481 213.0
[M+Na-2H]- 375.215296 183.7
[M]+ 354.24008142 193.3
[M]- 354.24117858 193.3
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