CID 16061102

Prostaglandin k1

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C(=O)CC1=O)CCCCCCC(=O)O)O
InChI
InChI=1S/C20H32O5/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/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1
InChIKey
KJWZYMMLVHIVSU-IYCNHOCDSA-N
Compound name
7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

422
Patents

352.22498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.232256 189.1
[M+Na]+ 375.214198 191.8
[M-H]- 351.217704 188.2
[M+NH4]+ 370.258803 202.5
[M+K]+ 391.188138 187.3
[M+H-H2O]+ 335.222240 183.0
[M+HCOO]- 397.223181 204.5
[M+CH3COO]- 411.238831 211.6
[M+Na-2H]- 373.199646 182.4
[M]+ 352.22443142 191.2
[M]- 352.22552858 191.2
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

patents stripe