PubChemLite - D17 prostaglandin e1 (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/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/h3,6,12-13,15-17,19,21,23H,2,4-5,7-11,14H2,1H3,(H,24,25)/b6-3-,13-12+/t15-,16+,17+,19+/m0/s1

InChIKey

OFPLGKUICBQJOS-GAFLZONLSA-N

Compound name

7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic 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]+	353.23226	190.0
[M+Na]+	375.21420	192.3
[M-H]-	351.21770	187.6
[M+NH4]+	370.25880	202.7
[M+K]+	391.18814	187.0
[M+H-H2O]+	335.22224	184.1
[M+HCOO]-	397.22318	203.8
[M+CH3COO]-	411.23883	208.6
[M+Na-2H]-	373.19965	182.7
[M]+	352.22443	190.1
[M]-	352.22553	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

190.0

[M+Na]+

375.21420

192.3

[M-H]-

351.21770

187.6

[M+NH4]+

370.25880

202.7

[M+K]+

391.18814

187.0

[M+H-H2O]+

335.22224

184.1

[M+HCOO]-

397.22318

203.8

[M+CH3COO]-

411.23883

208.6

[M+Na-2H]-

373.19965

182.7

[M]+

352.22443

190.1

[M]-

352.22553

190.1

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

D17 prostaglandin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe