CID 5283037

Prostaglandin k2

Structural Information

Molecular Formula
C20H30O5
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C(=O)CC1=O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O5/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/h4,7,12-13,15-17,21H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+/m0/s1
InChIKey
LGMXPVXJSFPPTQ-DJUJBXLVSA-N
Compound name
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

350.20932 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 187.8
[M+Na]+ 373.19854 190.9
[M-H]- 349.20204 187.0
[M+NH4]+ 368.24314 201.3
[M+K]+ 389.17248 185.8
[M+H-H2O]+ 333.20658 181.9
[M+HCOO]- 395.20752 203.4
[M+CH3COO]- 409.22317 210.2
[M+Na-2H]- 371.18399 181.2
[M]+ 350.20877 189.2
[M]- 350.20987 189.2
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