PubChemLite - Rimegepant (C28H28F2N6O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6

InChI

InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1

InChIKey

KRNAOFGYEFKHPB-ANJVHQHFSA-N

Compound name

[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

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]+	535.22638	230.6
[M+Na]+	557.20832	237.6
[M-H]-	533.21182	236.2
[M+NH4]+	552.25292	231.4
[M+K]+	573.18226	232.7
[M+H-H2O]+	517.21636	214.8
[M+HCOO]-	579.21730	237.1
[M+CH3COO]-	593.23295	234.3
[M+Na-2H]-	555.19377	226.2
[M]+	534.21855	222.3
[M]-	534.21965	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.22638

230.6

[M+Na]+

557.20832

237.6

[M-H]-

533.21182

236.2

[M+NH4]+

552.25292

231.4

[M+K]+

573.18226

232.7

[M+H-H2O]+

517.21636

214.8

[M+HCOO]-

579.21730

237.1

[M+CH3COO]-

593.23295

234.3

[M+Na-2H]-

555.19377

226.2

[M]+

534.21855

222.3

[M]-

534.21965

222.3

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

Rimegepant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe