PubChemLite - 20-hydroxy-pge2 (C20H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O6/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/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1

InChIKey

AZIGEYVZEVXWAD-NZGURKHLSA-N

Compound name

(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]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]+	369.22716	192.5
[M+Na]+	391.20910	194.1
[M-H]-	367.21260	188.7
[M+NH4]+	386.25370	203.7
[M+K]+	407.18304	188.7
[M+H-H2O]+	351.21714	186.5
[M+HCOO]-	413.21808	204.9
[M+CH3COO]-	427.23373	208.6
[M+Na-2H]-	389.19455	185.0
[M]+	368.21933	192.2
[M]-	368.22043	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

192.5

[M+Na]+

391.20910

194.1

[M-H]-

367.21260

188.7

[M+NH4]+

386.25370

203.7

[M+K]+

407.18304

188.7

[M+H-H2O]+

351.21714

186.5

[M+HCOO]-

413.21808

204.9

[M+CH3COO]-

427.23373

208.6

[M+Na-2H]-

389.19455

185.0

[M]+

368.21933

192.2

[M]-

368.22043

192.2

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

20-hydroxy-pge2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe