PubChemLite - 2331111-68-1 (C22H20ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N[C@@H]1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F

InChI

InChI=1S/C22H20ClF3N4O3/c23-16-4-2-1-3-15(16)19(20(32)28-13-8-22(25,26)9-13)30(14-7-12(24)10-27-11-14)21(33)17-5-6-18(31)29-17/h1-4,7,10-11,13,17,19H,5-6,8-9H2,(H,28,32)(H,29,31)/t17-,19?/m0/s1

InChIKey

LGDHZYFZGKAORP-KKFHFHRHSA-N

Compound name

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

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]+	481.12488	209.5
[M+Na]+	503.10682	212.5
[M-H]-	479.11032	214.6
[M+NH4]+	498.15142	210.9
[M+K]+	519.08076	209.9
[M+H-H2O]+	463.11486	191.6
[M+HCOO]-	525.11580	217.4
[M+CH3COO]-	539.13145	239.4
[M+Na-2H]-	501.09227	203.5
[M]+	480.11705	212.9
[M]-	480.11815	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12488

209.5

[M+Na]+

503.10682

212.5

[M-H]-

479.11032

214.6

[M+NH4]+

498.15142

210.9

[M+K]+

519.08076

209.9

[M+H-H2O]+

463.11486

191.6

[M+HCOO]-

525.11580

217.4

[M+CH3COO]-

539.13145

239.4

[M+Na-2H]-

501.09227

203.5

[M]+

480.11705

212.9

[M]-

480.11815

212.9

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

2331111-68-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe