CID 157010317

9-f1-phytoprostane

Structural Information

Molecular Formula
C18H32O5
SMILES
CC[C@H]1[C@H](C[C@@H]([C@H]1/C=C/[C@@H](CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1
InChIKey
GKBLNJXQDMHILB-WBWYXKPPSA-N
Compound name
(E,9R)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.232256 184.2
[M+Na]+ 351.214198 186.3
[M-H]- 327.217704 180.7
[M+NH4]+ 346.258803 197.3
[M+K]+ 367.188138 181.9
[M+H-H2O]+ 311.222240 178.6
[M+HCOO]- 373.223181 196.7
[M+CH3COO]- 387.238831 202.6
[M+Na-2H]- 349.199646 177.4
[M]+ 328.22443142 183.2
[M]- 328.22552858 183.2
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.