PubChemLite - 9-deoxy-9-methylene prostaglandin e2 (C21H34O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=C)[C@@H]1C/C=C\CCCC(=O)O)O)O

InChI

InChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-19-18(16(2)15-20(19)23)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20+/m0/s1

InChIKey

VKEJXDXJUFQESA-DLMPNJEASA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]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]+	351.25298	192.0
[M+Na]+	373.23492	194.1
[M-H]-	349.23842	189.6
[M+NH4]+	368.27952	205.0
[M+K]+	389.20886	188.0
[M+H-H2O]+	333.24296	186.2
[M+HCOO]-	395.24390	205.3
[M+CH3COO]-	409.25955	209.5
[M+Na-2H]-	371.22037	184.1
[M]+	350.24515	191.0
[M]-	350.24625	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

192.0

[M+Na]+

373.23492

194.1

[M-H]-

349.23842

189.6

[M+NH4]+

368.27952

205.0

[M+K]+

389.20886

188.0

[M+H-H2O]+

333.24296

186.2

[M+HCOO]-

395.24390

205.3

[M+CH3COO]-

409.25955

209.5

[M+Na-2H]-

371.22037

184.1

[M]+

350.24515

191.0

[M]-

350.24625

191.0

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

9-deoxy-9-methylene prostaglandin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe