19-hydroxyprostaglandin h2 (C20H32O6)

Structural Information

Molecular Formula

SMILES

CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O)O

InChI

InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1

InChIKey

MTVPUJQVDLAVML-AHYYGCRPSA-N

Compound name

(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-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]+	369.227156	196.9
[M+Na]+	391.209098	198.0
[M-H]-	367.212604	195.0
[M+NH4]+	386.253703	209.2
[M+K]+	407.183038	195.7
[M+H-H2O]+	351.217140	192.7
[M+HCOO]-	413.218081	206.5
[M+CH3COO]-	427.233731	211.1
[M+Na-2H]-	389.194546	191.8
[M]+	368.21933142	199.3
[M]-	368.22042858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

196.9

[M+Na]+

391.209098

198.0

[M-H]-

367.212604

195.0

[M+NH4]+

386.253703

209.2

[M+K]+

407.183038

195.7

[M+H-H2O]+

351.217140

192.7

[M+HCOO]-

413.218081

206.5

[M+CH3COO]-

427.233731

211.1

[M+Na-2H]-

389.194546

191.8

[M]+

368.21933142

199.3

[M]-

368.22042858

199.3

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

19-hydroxyprostaglandin h2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe