CID 16061101

2,3-dinor prostaglandin e1

Structural Information

Molecular Formula
C18H30O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCC(=O)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15+,17+/m0/s1
InChIKey
GTUGBRJEKVKOKQ-LRSAKWJDSA-N
Compound name
5-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

326.20932 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 182.3
[M+Na]+ 349.19854 185.1
[M-H]- 325.20204 180.3
[M+NH4]+ 344.24314 196.1
[M+K]+ 365.17248 180.9
[M+H-H2O]+ 309.20658 176.6
[M+HCOO]- 371.20752 196.6
[M+CH3COO]- 385.22317 204.1
[M+Na-2H]- 347.18399 176.0
[M]+ 326.20877 182.5
[M]- 326.20987 182.5
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