CID 16061101

2,3-dinor-pge1

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

14
Patents

326.20932 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.216596 182.3
[M+Na]+ 349.198538 185.1
[M-H]- 325.202044 180.3
[M+NH4]+ 344.243143 196.1
[M+K]+ 365.172478 180.9
[M+H-H2O]+ 309.206580 176.6
[M+HCOO]- 371.207521 196.6
[M+CH3COO]- 385.223171 204.1
[M+Na-2H]- 347.183986 176.0
[M]+ 326.20877142 182.5
[M]- 326.20986858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.