PubChemLite - Mij821 (C20H23FN2O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CN(C[C@@H]2CC1OC3=CC=CC=C3F)C[C@@H](C4=NC=C(C=C4)O)O

InChI

InChI=1S/C20H23FN2O3/c21-17-3-1-2-4-20(17)26-16-7-13-10-23(11-14(13)8-16)12-19(25)18-6-5-15(24)9-22-18/h1-6,9,13-14,16,19,24-25H,7-8,10-12H2/t13-,14+,16?,19-/m0/s1

InChIKey

NEFQLCKWVRZEJA-ZWVKXQFTSA-N

Compound name

6-[(1S)-2-[(3aS,6aR)-5-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol

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]+	359.17656	183.5
[M+Na]+	381.15850	188.8
[M-H]-	357.16200	187.7
[M+NH4]+	376.20310	196.3
[M+K]+	397.13244	183.4
[M+H-H2O]+	341.16654	174.1
[M+HCOO]-	403.16748	197.1
[M+CH3COO]-	417.18313	192.0
[M+Na-2H]-	379.14395	179.8
[M]+	358.16873	179.9
[M]-	358.16983	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.17656

183.5

[M+Na]+

381.15850

188.8

[M-H]-

357.16200

187.7

[M+NH4]+

376.20310

196.3

[M+K]+

397.13244

183.4

[M+H-H2O]+

341.16654

174.1

[M+HCOO]-

403.16748

197.1

[M+CH3COO]-

417.18313

192.0

[M+Na-2H]-

379.14395

179.8

[M]+

358.16873

179.9

[M]-

358.16983

179.9

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

Mij821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe