PubChemLite - Ciforadenant (C20H21N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5

InChI

InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

InChIKey

KURQKNMKCGYWRJ-HNNXBMFYSA-N

Compound name

7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine

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]+	408.17788	191.0
[M+Na]+	430.15982	200.5
[M-H]-	406.16332	200.2
[M+NH4]+	425.20442	196.5
[M+K]+	446.13376	197.0
[M+H-H2O]+	390.16786	180.3
[M+HCOO]-	452.16880	207.5
[M+CH3COO]-	466.18445	200.4
[M+Na-2H]-	428.14527	188.8
[M]+	407.17005	195.6
[M]-	407.17115	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17788

191.0

[M+Na]+

430.15982

200.5

[M-H]-

406.16332

200.2

[M+NH4]+

425.20442

196.5

[M+K]+

446.13376

197.0

[M+H-H2O]+

390.16786

180.3

[M+HCOO]-

452.16880

207.5

[M+CH3COO]-

466.18445

200.4

[M+Na-2H]-

428.14527

188.8

[M]+

407.17005

195.6

[M]-

407.17115

195.6

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

Ciforadenant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe