Metrifudil (C18H21N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

InChIKey

OOEMZCZWZXHBKW-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol

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]+	372.166636	185.4
[M+Na]+	394.148578	194.1
[M-H]-	370.152084	189.7
[M+NH4]+	389.193183	193.4
[M+K]+	410.122518	189.2
[M+H-H2O]+	354.156620	176.2
[M+HCOO]-	416.157561	200.6
[M+CH3COO]-	430.173211	194.4
[M+Na-2H]-	392.134026	185.6
[M]+	371.15881142	187.1
[M]-	371.15990858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.166636

185.4

[M+Na]+

394.148578

194.1

[M-H]-

370.152084

189.7

[M+NH4]+

389.193183

193.4

[M+K]+

410.122518

189.2

[M+H-H2O]+

354.156620

176.2

[M+HCOO]-

416.157561

200.6

[M+CH3COO]-

430.173211

194.4

[M+Na-2H]-

392.134026

185.6

[M]+

371.15881142

187.1

[M]-

371.15990858

187.1

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

Metrifudil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe