CID 5283066

16,16-dimethyl prostaglandin e2

Structural Information

Molecular Formula
C22H36O5
SMILES
CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
InChIKey
QAOBBBBDJSWHMU-WMBBNPMCSA-N
Compound name
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

557
References

1682
Patents

380.2563 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 196.8
[M+Na]+ 403.24552 200.3
[M+NH4]+ 398.29012 198.8
[M+K]+ 419.21946 198.8
[M-H]- 379.24902 192.1
[M+Na-2H]- 401.23097 192.7
[M]+ 380.25575 195.2
[M]- 380.25685 195.2
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