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

686
Patents

352.22498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 189.1
[M+Na]+ 375.21420 191.8
[M-H]- 351.21770 188.2
[M+NH4]+ 370.25880 202.5
[M+K]+ 391.18814 187.3
[M+H-H2O]+ 335.22224 183.0
[M+HCOO]- 397.22318 204.5
[M+CH3COO]- 411.23883 211.6
[M+Na-2H]- 373.19965 182.4
[M]+ 352.22443 191.2
[M]- 352.22553 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