PubChemLite - Gw-493838 (C21H21ClFN7O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN=C(O1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NC5=C(C=C(C=C5)Cl)F)O)O

InChI

InChI=1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1

InChIKey

ZQYJPMPXQLNTPQ-QCUYGVNKSA-N

Compound name

(2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[6-(4-chloro-2-fluoroanilino)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]+	490.14003	213.9
[M+Na]+	512.12197	224.7
[M-H]-	488.12547	221.1
[M+NH4]+	507.16657	216.6
[M+K]+	528.09591	220.1
[M+H-H2O]+	472.13001	204.0
[M+HCOO]-	534.13095	220.3
[M+CH3COO]-	548.14660	221.4
[M+Na-2H]-	510.10742	209.7
[M]+	489.13220	219.4
[M]-	489.13330	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.14003

213.9

[M+Na]+

512.12197

224.7

[M-H]-

488.12547

221.1

[M+NH4]+

507.16657

216.6

[M+K]+

528.09591

220.1

[M+H-H2O]+

472.13001

204.0

[M+HCOO]-

534.13095

220.3

[M+CH3COO]-

548.14660

221.4

[M+Na-2H]-

510.10742

209.7

[M]+

489.13220

219.4

[M]-

489.13330

219.4

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

Gw-493838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe