PubChemLite - 16,16-dimethyl prostaglandin e2 (C22H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC(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/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1

InChIKey

QAOBBBBDJSWHMU-WMBBNPMCSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-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]+	381.26358	197.7
[M+Na]+	403.24552	199.5
[M-H]-	379.24902	195.3
[M+NH4]+	398.29012	209.4
[M+K]+	419.21946	194.5
[M+H-H2O]+	363.25356	192.5
[M+HCOO]-	425.25450	209.3
[M+CH3COO]-	439.27015	214.9
[M+Na-2H]-	401.23097	190.8
[M]+	380.25575	198.1
[M]-	380.25685	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

197.7

[M+Na]+

403.24552

199.5

[M-H]-

379.24902

195.3

[M+NH4]+

398.29012

209.4

[M+K]+

419.21946

194.5

[M+H-H2O]+

363.25356

192.5

[M+HCOO]-

425.25450

209.3

[M+CH3COO]-

439.27015

214.9

[M+Na-2H]-

401.23097

190.8

[M]+

380.25575

198.1

[M]-

380.25685

198.1

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

16,16-dimethyl prostaglandin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe