PubChemLite - Anti-parasitic agent 3 (C21H22FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]1C2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)OC[C@@H](CN4N=CN=N4)O

InChI

InChI=1S/C21H22FN5O3/c22-18-5-1-15(2-6-18)17-9-10-26(11-17)21(29)16-3-7-20(8-4-16)30-13-19(28)12-27-24-14-23-25-27/h1-8,14,17,19,28H,9-13H2/t17-,19+/m0/s1

InChIKey

RMWYAYFMEWWLSK-PKOBYXMFSA-N

Compound name

[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[(2R)-2-hydroxy-3-(tetrazol-2-yl)propoxy]phenyl]methanone

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]+	412.17793	193.3
[M+Na]+	434.15987	198.3
[M-H]-	410.16337	197.5
[M+NH4]+	429.20447	198.6
[M+K]+	450.13381	192.8
[M+H-H2O]+	394.16791	180.1
[M+HCOO]-	456.16885	206.1
[M+CH3COO]-	470.18450	200.2
[M+Na-2H]-	432.14532	189.4
[M]+	411.17010	191.5
[M]-	411.17120	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.17793

193.3

[M+Na]+

434.15987

198.3

[M-H]-

410.16337

197.5

[M+NH4]+

429.20447

198.6

[M+K]+

450.13381

192.8

[M+H-H2O]+

394.16791

180.1

[M+HCOO]-

456.16885

206.1

[M+CH3COO]-

470.18450

200.2

[M+Na-2H]-

432.14532

189.4

[M]+

411.17010

191.5

[M]-

411.17120

191.5

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

Anti-parasitic agent 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe