PubChemLite - 2-glyceryl-prostaglandin d2 (C23H38O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)OC(CO)CO)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/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-/m0/s1

InChIKey

OCYWGBZEVKVWBQ-PQGWWSFGSA-N

Compound name

1,3-dihydroxypropan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-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	207.9
[M+Na]+	449.25097	207.8
[M-H]-	425.25447	203.6
[M+NH4]+	444.29557	216.6
[M+K]+	465.22491	203.2
[M+H-H2O]+	409.25901	201.5
[M+HCOO]-	471.25995	218.6
[M+CH3COO]-	485.27560	219.9
[M+Na-2H]-	447.23642	198.1
[M]+	426.26120	209.4
[M]-	426.26230	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.26903

207.9

[M+Na]+

449.25097

207.8

[M-H]-

425.25447

203.6

[M+NH4]+

444.29557

216.6

[M+K]+

465.22491

203.2

[M+H-H2O]+

409.25901

201.5

[M+HCOO]-

471.25995

218.6

[M+CH3COO]-

485.27560

219.9

[M+Na-2H]-

447.23642

198.1

[M]+

426.26120

209.4

[M]-

426.26230

209.4

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

2-glyceryl-prostaglandin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe