PubChemLite - Arfolitixorin (C20H23N7O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1

InChIKey

QYNUQALWYRSVHF-OLZOCXBDSA-N

Compound name

(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid

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]+	458.17828	200.1
[M+Na]+	480.16022	202.8
[M-H]-	456.16372	197.0
[M+NH4]+	475.20482	201.3
[M+K]+	496.13416	198.2
[M+H-H2O]+	440.16826	191.0
[M+HCOO]-	502.16920	205.1
[M+CH3COO]-	516.18485	232.5
[M+Na-2H]-	478.14567	198.6
[M]+	457.17045	194.3
[M]-	457.17155	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17828

200.1

[M+Na]+

480.16022

202.8

[M-H]-

456.16372

197.0

[M+NH4]+

475.20482

201.3

[M+K]+

496.13416

198.2

[M+H-H2O]+

440.16826

191.0

[M+HCOO]-

502.16920

205.1

[M+CH3COO]-

516.18485

232.5

[M+Na-2H]-

478.14567

198.6

[M]+

457.17045

194.3

[M]-

457.17155

194.3

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

Arfolitixorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe