CID 5283099

1a,1b-dihomo-pge1

Structural Information

Molecular Formula
C22H38O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/b15-14+/t17-,18+,19+,21+/m0/s1
InChIKey
YMDDELUTDBQEMT-QZCLESEGSA-N
Compound name
9-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

382.2719 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.27918 199.9
[M+Na]+ 405.26112 201.0
[M-H]- 381.26462 197.1
[M+NH4]+ 400.30572 211.4
[M+K]+ 421.23506 195.9
[M+H-H2O]+ 365.26916 193.6
[M+HCOO]- 427.27010 212.8
[M+CH3COO]- 441.28575 215.9
[M+Na-2H]- 403.24657 191.7
[M]+ 382.27135 201.5
[M]- 382.27245 201.5
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

patents stripe