PubChemLite - Suzetrigine (C21H20F5N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@H](O[C@@]1(C)C(F)(F)F)C(=O)NC2=CC(=NC=C2)C(=O)N)C3=C(C(=C(C=C3)F)F)OC

InChI

InChI=1S/C21H20F5N3O4/c1-9-14(11-4-5-12(22)15(23)16(11)32-3)17(33-20(9,2)21(24,25)26)19(31)29-10-6-7-28-13(8-10)18(27)30/h4-9,14,17H,1-3H3,(H2,27,30)(H,28,29,31)/t9-,14-,17+,20+/m0/s1

InChIKey

XSQUJFKRXZMOKA-PAFIKIDNSA-N

Compound name

4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-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]+	474.14468	207.1
[M+Na]+	496.12662	215.8
[M-H]-	472.13012	210.5
[M+NH4]+	491.17122	215.7
[M+K]+	512.10056	212.2
[M+H-H2O]+	456.13466	195.2
[M+HCOO]-	518.13560	219.6
[M+CH3COO]-	532.15125	241.2
[M+Na-2H]-	494.11207	203.0
[M]+	473.13685	203.0
[M]-	473.13795	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14468

207.1

[M+Na]+

496.12662

215.8

[M-H]-

472.13012

210.5

[M+NH4]+

491.17122

215.7

[M+K]+

512.10056

212.2

[M+H-H2O]+

456.13466

195.2

[M+HCOO]-

518.13560

219.6

[M+CH3COO]-

532.15125

241.2

[M+Na-2H]-

494.11207

203.0

[M]+

473.13685

203.0

[M]-

473.13795

203.0

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

Suzetrigine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe