16-phenyl tetranor prostaglandin e2 (C22H28O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H](C1=O)C/C=C\CCCC(=O)O)/C=C/[C@H](CC2=CC=CC=C2)O)O

InChI

InChI=1S/C22H28O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-19,21,23,25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,21-/m1/s1

InChIKey

DXWJXQSQVUJRNS-YYWARMNLSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-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]+	373.200936	192.6
[M+Na]+	395.182878	195.1
[M-H]-	371.186384	193.8
[M+NH4]+	390.227483	204.0
[M+K]+	411.156818	189.0
[M+H-H2O]+	355.190920	185.6
[M+HCOO]-	417.191861	207.2
[M+CH3COO]-	431.207511	210.5
[M+Na-2H]-	393.168326	186.5
[M]+	372.19311142	190.9
[M]-	372.19420858	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.200936

192.6

[M+Na]+

395.182878

195.1

[M-H]-

371.186384

193.8

[M+NH4]+

390.227483

204.0

[M+K]+

411.156818

189.0

[M+H-H2O]+

355.190920

185.6

[M+HCOO]-

417.191861

207.2

[M+CH3COO]-

431.207511

210.5

[M+Na-2H]-

393.168326

186.5

[M]+

372.19311142

190.9

[M]-

372.19420858

190.9

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

16-phenyl tetranor prostaglandin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe