PubChemLite - Prostaglandin h3 (C20H30O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[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/C20H30O5/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/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

PVTQTOGPOPGQGE-SAMSIYEGSA-N

Compound name

(Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-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]+	351.21660	192.7
[M+Na]+	373.19854	195.2
[M-H]-	349.20204	192.2
[M+NH4]+	368.24314	206.7
[M+K]+	389.17248	191.9
[M+H-H2O]+	333.20658	188.4
[M+HCOO]-	395.20752	204.9
[M+CH3COO]-	409.22317	208.9
[M+Na-2H]-	371.18399	188.9
[M]+	350.20877	195.4
[M]-	350.20987	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

192.7

[M+Na]+

373.19854

195.2

[M-H]-

349.20204

192.2

[M+NH4]+

368.24314

206.7

[M+K]+

389.17248

191.9

[M+H-H2O]+

333.20658

188.4

[M+HCOO]-

395.20752

204.9

[M+CH3COO]-

409.22317

208.9

[M+Na-2H]-

371.18399

188.9

[M]+

350.20877

195.4

[M]-

350.20987

195.4

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

Prostaglandin h3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe