PubChemLite - 2-glyceryl-pge2 (C23H38O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO)O)O

InChI

InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,22+/m0/s1

InChIKey

HJWDPZIOTMUWRW-CXZSOYKBSA-N

Compound name

1,3-dihydroxypropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.26903	207.8
[M+Na]+	449.25097	209.5
[M+NH4]+	444.29557	210.7
[M+K]+	465.22491	208.7
[M-H]-	425.25447	201.9
[M+Na-2H]-	447.23642	201.5
[M]+	426.26120	205.2
[M]-	426.26230	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.26903

207.8

[M+Na]+

449.25097

209.5

[M+NH4]+

444.29557

210.7

[M+K]+

465.22491

208.7

[M-H]-

425.25447

201.9

[M+Na-2H]-

447.23642

201.5

[M]+

426.26120

205.2

[M]-

426.26230

205.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-glyceryl-pge2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe