PubChemLite - Inaxaplin (C21H18F3N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C21H18F3N3O3/c22-11-3-1-10(2-4-11)18-13(14-7-12(23)8-15(24)19(14)27-18)5-6-17(29)26-20-16(28)9-25-21(20)30/h1-4,7-8,16,20,27-28H,5-6,9H2,(H,25,30)(H,26,29)/t16-,20+/m1/s1

InChIKey

CTXLPYZCBOVVQK-UZLBHIALSA-N

Compound name

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

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]+	418.13732	193.7
[M+Na]+	440.11926	202.5
[M-H]-	416.12276	195.8
[M+NH4]+	435.16386	203.9
[M+K]+	456.09320	193.9
[M+H-H2O]+	400.12730	183.3
[M+HCOO]-	462.12824	207.6
[M+CH3COO]-	476.14389	201.6
[M+Na-2H]-	438.10471	188.9
[M]+	417.12949	188.9
[M]-	417.13059	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13732

193.7

[M+Na]+

440.11926

202.5

[M-H]-

416.12276

195.8

[M+NH4]+

435.16386

203.9

[M+K]+

456.09320

193.9

[M+H-H2O]+

400.12730

183.3

[M+HCOO]-

462.12824

207.6

[M+CH3COO]-

476.14389

201.6

[M+Na-2H]-

438.10471

188.9

[M]+

417.12949

188.9

[M]-

417.13059

188.9

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

Inaxaplin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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