PubChemLite - Prostaglandin e3 (C20H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1

InChIKey

CBOMORHDRONZRN-QLOYDKTKSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-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]+	351.21660	189.8
[M+Na]+	373.19854	194.1
[M+NH4]+	368.24314	192.0
[M+K]+	389.17248	191.5
[M-H]-	349.20204	185.6
[M+Na-2H]-	371.18399	185.8
[M]+	350.20877	188.3
[M]-	350.20987	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

189.8

[M+Na]+

373.19854

194.1

[M+NH4]+

368.24314

192.0

[M+K]+

389.17248

191.5

[M-H]-

349.20204

185.6

[M+Na-2H]-

371.18399

185.8

[M]+

350.20877

188.3

[M]-

350.20987

188.3

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

Prostaglandin e3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe