PubChemLite - 2-glyceryl-pgh2 (C23H38O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(CO)CO)OO2)O

InChI

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

InChIKey

XWDRGTGPJCBPGC-PKBBWAGBSA-N

Compound name

1,3-dihydroxypropan-2-yl (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]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	212.3
[M+Na]+	449.25097	212.0
[M-H]-	425.25447	209.9
[M+NH4]+	444.29557	222.3
[M+K]+	465.22491	209.8
[M+H-H2O]+	409.25901	207.6
[M+HCOO]-	471.25995	221.1
[M+CH3COO]-	485.27560	221.3
[M+Na-2H]-	447.23642	206.1
[M]+	426.26120	217.2
[M]-	426.26230	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.26903

212.3

[M+Na]+

449.25097

212.0

[M-H]-

425.25447

209.9

[M+NH4]+

444.29557

222.3

[M+K]+

465.22491

209.8

[M+H-H2O]+

409.25901

207.6

[M+HCOO]-

471.25995

221.1

[M+CH3COO]-

485.27560

221.3

[M+Na-2H]-

447.23642

206.1

[M]+

426.26120

217.2

[M]-

426.26230

217.2

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

2-glyceryl-pgh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe