PubChemLite - Ubrogepant (C29H26F3N5O3)

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=CC=CC=C6

InChI

InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1

InChIKey

DDOOFTLHJSMHLN-ZQHRPCGSSA-N

Compound name

(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)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]+	550.20608	224.5
[M+Na]+	572.18802	232.0
[M+NH4]+	567.23262	227.9
[M+K]+	588.16196	228.6
[M-H]-	548.19152	223.7
[M+Na-2H]-	570.17347	226.8
[M]+	549.19825	224.9
[M]-	549.19935	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.20608

224.5

[M+Na]+

572.18802

232.0

[M+NH4]+

567.23262

227.9

[M+K]+

588.16196

228.6

[M-H]-

548.19152

223.7

[M+Na-2H]-

570.17347

226.8

[M]+

549.19825

224.9

[M]-

549.19935

224.9

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

Ubrogepant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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