PubChemLite - 201341-09-5 (C21H36N7O8P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)NC(C)(C)C)OCOC(=O)NC(C)(C)C

InChI

InChI=1S/C21H36N7O8P/c1-14(8-28-10-25-15-16(22)23-9-24-17(15)28)34-13-37(31,35-11-32-18(29)26-20(2,3)4)36-12-33-19(30)27-21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H,26,29)(H,27,30)(H2,22,23,24)/t14-/m1/s1

InChIKey

QVTPQRAYAGGSCM-CQSZACIVSA-N

Compound name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(tert-butylcarbamoyloxymethoxy)phosphoryl]oxymethyl N-tert-butylcarbamate

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]+	546.24358	225.6
[M+Na]+	568.22552	226.4
[M-H]-	544.22902	224.1
[M+NH4]+	563.27012	227.2
[M+K]+	584.19946	229.3
[M+H-H2O]+	528.23356	214.4
[M+HCOO]-	590.23450	244.2
[M+CH3COO]-	604.25015	253.4
[M+Na-2H]-	566.21097	229.5
[M]+	545.23575	235.1
[M]-	545.23685	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24358

225.6

[M+Na]+

568.22552

226.4

[M-H]-

544.22902

224.1

[M+NH4]+

563.27012

227.2

[M+K]+

584.19946

229.3

[M+H-H2O]+

528.23356

214.4

[M+HCOO]-

590.23450

244.2

[M+CH3COO]-

604.25015

253.4

[M+Na-2H]-

566.21097

229.5

[M]+

545.23575

235.1

[M]-

545.23685

235.1

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

201341-09-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe