CID 439642

Prostanoic acid

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChI
InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKey
WGJJROVFWIXTPA-OALUTQOASA-N
Compound name
7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5691
Patents

310.28717 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 186.5
[M+Na]+ 333.27639 187.5
[M-H]- 309.27989 186.1
[M+NH4]+ 328.32099 202.2
[M+K]+ 349.25033 183.3
[M+H-H2O]+ 293.28443 179.6
[M+HCOO]- 355.28537 203.2
[M+CH3COO]- 369.30102 207.7
[M+Na-2H]- 331.26184 182.1
[M]+ 310.28662 188.2
[M]- 310.28772 188.2
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