PubChemLite - Methadp (C11H17N5O9P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N

InChI

InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey

OLCWZBFDIYXLAA-IOSLPCCCSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic 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]+	426.05742	187.2
[M+Na]+	448.03936	190.3
[M+NH4]+	443.08396	185.7
[M+K]+	464.01330	198.8
[M-H]-	424.04286	182.0
[M+Na-2H]-	446.02481	183.7
[M]+	425.04959	184.9
[M]-	425.05069	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.05742

187.2

[M+Na]+

448.03936

190.3

[M+NH4]+

443.08396

185.7

[M+K]+

464.01330

198.8

[M-H]-

424.04286

182.0

[M+Na-2H]-

446.02481

183.7

[M]+

425.04959

184.9

[M]-

425.05069

184.9

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

Methadp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe