PubChemLite - Prostaglandin g2 2-glyceryl ester (C23H38O8)

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)OO

InChI

InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1

InChIKey

CSMKZOGJSGGURC-PKBBWAGBSA-N

Compound name

1,3-dihydroxypropan-2-yl (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-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]+	443.26396	213.6
[M+Na]+	465.24590	212.9
[M-H]-	441.24940	211.1
[M+NH4]+	460.29050	222.7
[M+K]+	481.21984	211.5
[M+H-H2O]+	425.25394	208.7
[M+HCOO]-	487.25488	222.6
[M+CH3COO]-	501.27053	223.5
[M+Na-2H]-	463.23135	207.8
[M]+	442.25613	219.9
[M]-	442.25723	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.26396

213.6

[M+Na]+

465.24590

212.9

[M-H]-

441.24940

211.1

[M+NH4]+

460.29050

222.7

[M+K]+

481.21984

211.5

[M+H-H2O]+

425.25394

208.7

[M+HCOO]-

487.25488

222.6

[M+CH3COO]-

501.27053

223.5

[M+Na-2H]-

463.23135

207.8

[M]+

442.25613

219.9

[M]-

442.25723

219.9

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

Prostaglandin g2 2-glyceryl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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