PubChemLite - Prostaglandin h2 (C20H32O5)

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)O)OO2)O

InChI

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

YIBNHAJFJUQSRA-YNNPMVKQSA-N

Compound name

(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

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]+	353.23226	193.7
[M+Na]+	375.21420	195.8
[M-H]-	351.21770	193.2
[M+NH4]+	370.25880	207.7
[M+K]+	391.18814	193.1
[M+H-H2O]+	335.22224	189.3
[M+HCOO]-	397.22318	205.7
[M+CH3COO]-	411.23883	210.2
[M+Na-2H]-	373.19965	189.9
[M]+	352.22443	197.2
[M]-	352.22553	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

193.7

[M+Na]+

375.21420

195.8

[M-H]-

351.21770

193.2

[M+NH4]+

370.25880

207.7

[M+K]+

391.18814

193.1

[M+H-H2O]+

335.22224

189.3

[M+HCOO]-

397.22318

205.7

[M+CH3COO]-

411.23883

210.2

[M+Na-2H]-

373.19965

189.9

[M]+

352.22443

197.2

[M]-

352.22553

197.2

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

Prostaglandin h2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe