PubChemLite - Enasidenib (C19H17F6N7O)

Structural Information

Molecular Formula

SMILES

CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O

InChI

InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)

InChIKey

DYLUUSLLRIQKOE-UHFFFAOYSA-N

Compound name

2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol

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]+	474.14714	211.3
[M+Na]+	496.12908	219.8
[M-H]-	472.13258	206.8
[M+NH4]+	491.17368	211.1
[M+K]+	512.10302	210.9
[M+H-H2O]+	456.13712	194.7
[M+HCOO]-	518.13806	217.4
[M+CH3COO]-	532.15371	236.9
[M+Na-2H]-	494.11453	216.7
[M]+	473.13931	203.1
[M]-	473.14041	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14714

211.3

[M+Na]+

496.12908

219.8

[M-H]-

472.13258

206.8

[M+NH4]+

491.17368

211.1

[M+K]+

512.10302

210.9

[M+H-H2O]+

456.13712

194.7

[M+HCOO]-

518.13806

217.4

[M+CH3COO]-

532.15371

236.9

[M+Na-2H]-

494.11453

216.7

[M]+

473.13931

203.1

[M]-

473.14041

203.1

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

Enasidenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe