PubChemLite - 3tcppmpa (C17H24N8O9P2S)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H](CS3)N4C=CC(=NC4=O)N

InChI

InChI=1S/C17H24N8O9P2S/c1-10(4-24-8-22-14-15(19)20-7-21-16(14)24)31-9-35(27,28)34-36(29,30)32-5-13-33-12(6-37-13)25-3-2-11(18)23-17(25)26/h2-3,7-8,10,12-13H,4-6,9H2,1H3,(H,27,28)(H,29,30)(H2,18,23,26)(H2,19,20,21)/t10-,12+,13-/m1/s1

InChIKey

DHQKXKVJRMHIOW-KGYLQXTDSA-N

Compound name

[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphinic 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]+	579.09352	219.1
[M+Na]+	601.07546	226.5
[M-H]-	577.07896	211.3
[M+NH4]+	596.12006	219.4
[M+K]+	617.04940	218.6
[M+H-H2O]+	561.08350	197.6
[M+HCOO]-	623.08444	221.4
[M+CH3COO]-	637.10009	250.1
[M+Na-2H]-	599.06091	211.1
[M]+	578.08569	226.3
[M]-	578.08679	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.09352

219.1

[M+Na]+

601.07546

226.5

[M-H]-

577.07896

211.3

[M+NH4]+

596.12006

219.4

[M+K]+

617.04940

218.6

[M+H-H2O]+

561.08350

197.6

[M+HCOO]-

623.08444

221.4

[M+CH3COO]-

637.10009

250.1

[M+Na-2H]-

599.06091

211.1

[M]+

578.08569

226.3

[M]-

578.08679

226.3

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

3tcppmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe