PubChemLite - Gw-328267 (C21H26N10O4)

Structural Information

Molecular Formula

SMILES

CCN1N=C(N=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N[C@@H](CC5=CC=CC=C5)CO)N)O)O

InChI

InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1

InChIKey

FLBKPDIBGNWXMT-NIQZGXKPSA-N

Compound name

(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-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]+	483.22112	205.6
[M+Na]+	505.20306	212.7
[M-H]-	481.20656	210.1
[M+NH4]+	500.24766	205.1
[M+K]+	521.17700	207.6
[M+H-H2O]+	465.21110	195.3
[M+HCOO]-	527.21204	216.2
[M+CH3COO]-	541.22769	211.3
[M+Na-2H]-	503.18851	201.8
[M]+	482.21329	207.3
[M]-	482.21439	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22112

205.6

[M+Na]+

505.20306

212.7

[M-H]-

481.20656

210.1

[M+NH4]+

500.24766

205.1

[M+K]+

521.17700

207.6

[M+H-H2O]+

465.21110

195.3

[M+HCOO]-

527.21204

216.2

[M+CH3COO]-

541.22769

211.3

[M+Na-2H]-

503.18851

201.8

[M]+

482.21329

207.3

[M]-

482.21439

207.3

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

Gw-328267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe