CID 16061107

Tetranor-prostaglandin em-d6

Structural Information

Molecular Formula
C16H22O7
SMILES
[2H]C([2H])(CC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)O)O)C([2H])([2H])C([2H])([2H])C(=O)O
InChI
InChI=1S/C16H22O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h5-6,11-13,18H,1-4,7-9H2,(H,20,21)(H,22,23)/b6-5+/t11-,12-,13-/m1/s1/i1D2,2D2,4D2
InChIKey
HEYYAAQQDGNHBU-HJQKXVDBSA-N
Compound name
(E)-8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooct-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.17422 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18150 180.6
[M+Na]+ 355.16344 182.4
[M-H]- 331.16694 178.2
[M+NH4]+ 350.20804 192.9
[M+K]+ 371.13738 180.4
[M+H-H2O]+ 315.17148 175.0
[M+HCOO]- 377.17242 191.7
[M+CH3COO]- 391.18807 203.8
[M+Na-2H]- 353.14889 180.0
[M]+ 332.17367 181.1
[M]- 332.17477 181.1
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.