PubChemLite - 1134156-31-2 (C25H23Cl2N7O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N

InChI

InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1

InChIKey

ZXGGCBQORXDVTE-UMCMBGNQSA-N

Compound name

4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile

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]+	556.12612	226.0
[M+Na]+	578.10806	236.4
[M-H]-	554.11156	229.3
[M+NH4]+	573.15266	226.8
[M+K]+	594.08200	227.5
[M+H-H2O]+	538.11610	208.3
[M+HCOO]-	600.11704	228.9
[M+CH3COO]-	614.13269	229.8
[M+Na-2H]-	576.09351	221.3
[M]+	555.11829	225.6
[M]-	555.11939	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.12612

226.0

[M+Na]+

578.10806

236.4

[M-H]-

554.11156

229.3

[M+NH4]+

573.15266

226.8

[M+K]+

594.08200

227.5

[M+H-H2O]+

538.11610

208.3

[M+HCOO]-

600.11704

228.9

[M+CH3COO]-

614.13269

229.8

[M+Na-2H]-

576.09351

221.3

[M]+

555.11829

225.6

[M]-

555.11939

225.6

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

1134156-31-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe