PubChemLite - 17-phenyl trinor prostaglandin e2 (C23H30O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H](C1=O)C/C=C\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC=C2)O)O

InChI

InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1

InChIKey

FOBVMYJQWZOGGJ-XYRJXBATSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-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]+	387.21660	197.9
[M+Na]+	409.19854	204.5
[M+NH4]+	404.24314	201.2
[M+K]+	425.17248	200.9
[M-H]-	385.20204	196.9
[M+Na-2H]-	407.18399	197.6
[M]+	386.20877	197.9
[M]-	386.20987	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

197.9

[M+Na]+

409.19854

204.5

[M+NH4]+

404.24314

201.2

[M+K]+

425.17248

200.9

[M-H]-

385.20204

196.9

[M+Na-2H]-

407.18399

197.6

[M]+

386.20877

197.9

[M]-

386.20987

197.9

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

17-phenyl trinor prostaglandin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe