PubChemLite - Atogepant (C29H23F6N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=C(C=CC(=C6F)F)F

InChI

InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1

InChIKey

QIVUCLWGARAQIO-OLIXTKCUSA-N

Compound name

(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-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]+	604.17781	219.8
[M+Na]+	626.15975	223.8
[M+NH4]+	621.20435	220.4
[M+K]+	642.13369	221.4
[M-H]-	602.16325	215.3
[M+Na-2H]-	624.14520	218.9
[M]+	603.16998	218.6
[M]-	603.17108	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.17781

219.8

[M+Na]+

626.15975

223.8

[M+NH4]+

621.20435

220.4

[M+K]+

642.13369

221.4

[M-H]-

602.16325

215.3

[M+Na-2H]-

624.14520

218.9

[M]+

603.16998

218.6

[M]-

603.17108

218.6

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

Atogepant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe