PubChemLite - (r)-2-((2-(1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-2-methyl-n-(2,2,2-trifluoroethyl)butanamide (C18H19F3N6O)

Structural Information

Molecular Formula

SMILES

CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3

InChI

InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

InChIKey

ASUGUQWIHMTFJL-QGZVFWFLSA-N

Compound name

(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

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]+	393.16454	190.0
[M+Na]+	415.14648	197.5
[M-H]-	391.14998	188.1
[M+NH4]+	410.19108	197.4
[M+K]+	431.12042	190.6
[M+H-H2O]+	375.15452	177.7
[M+HCOO]-	437.15546	203.1
[M+CH3COO]-	451.17111	221.6
[M+Na-2H]-	413.13193	196.1
[M]+	392.15671	186.8
[M]-	392.15781	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.16454

190.0

[M+Na]+

415.14648

197.5

[M-H]-

391.14998

188.1

[M+NH4]+

410.19108

197.4

[M+K]+

431.12042

190.6

[M+H-H2O]+

375.15452

177.7

[M+HCOO]-

437.15546

203.1

[M+CH3COO]-

451.17111

221.6

[M+Na-2H]-

413.13193

196.1

[M]+

392.15671

186.8

[M]-

392.15781

186.8

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

(r)-2-((2-(1h-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-2-methyl-n-(2,2,2-trifluoroethyl)butanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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