20-hydroxy-pgf2a (C20H34O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(C([C@@H]1O)/C=C/[C@H](CCCCCO)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16?,17?,18-,19+/m0/s1

InChIKey

XQXUYZDBZCLAQO-BFDMEJFDSA-N

Compound name

(Z)-7-[(3R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]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]+	371.242806	194.2
[M+Na]+	393.224748	195.1
[M-H]-	369.228254	189.0
[M+NH4]+	388.269353	204.7
[M+K]+	409.198688	189.6
[M+H-H2O]+	353.232790	188.3
[M+HCOO]-	415.233731	204.9
[M+CH3COO]-	429.249381	207.2
[M+Na-2H]-	391.210196	186.2
[M]+	370.23498142	192.7
[M]-	370.23607858	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.242806

194.2

[M+Na]+

393.224748

195.1

[M-H]-

369.228254

189.0

[M+NH4]+

388.269353

204.7

[M+K]+

409.198688

189.6

[M+H-H2O]+

353.232790

188.3

[M+HCOO]-

415.233731

204.9

[M+CH3COO]-

429.249381

207.2

[M+Na-2H]-

391.210196

186.2

[M]+

370.23498142

192.7

[M]-

370.23607858

192.7

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

20-hydroxy-pgf2a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe