CID 161273

13,14-dihydro-pge1

Structural Information

Molecular Formula
C20H36O5
SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C20H36O5/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/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1
InChIKey
DPOINJQWXDTOSF-DODZYUBVSA-N
Compound name
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

626
Patents

356.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.26358 192.3
[M+Na]+ 379.24552 193.8
[M-H]- 355.24902 189.8
[M+NH4]+ 374.29012 204.9
[M+K]+ 395.21946 189.8
[M+H-H2O]+ 339.25356 186.2
[M+HCOO]- 401.25450 205.7
[M+CH3COO]- 415.27015 211.4
[M+Na-2H]- 377.23097 185.0
[M]+ 356.25575 194.0
[M]- 356.25685 194.0
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