PubChemLite - Didp (C10H14N4O10P2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChIKey

BKUSIKGSPSFQAC-RRKCRQDMSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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]+	413.02580	182.2
[M+Na]+	435.00774	186.6
[M-H]-	411.01124	178.1
[M+NH4]+	430.05234	186.7
[M+K]+	450.98168	188.3
[M+H-H2O]+	395.01578	170.9
[M+HCOO]-	457.01672	201.6
[M+CH3COO]-	471.03237	209.1
[M+Na-2H]-	432.99319	183.0
[M]+	412.01797	184.3
[M]-	412.01907	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.02580

182.2

[M+Na]+

435.00774

186.6

[M-H]-

411.01124

178.1

[M+NH4]+

430.05234

186.7

[M+K]+

450.98168

188.3

[M+H-H2O]+

395.01578

170.9

[M+HCOO]-

457.01672

201.6

[M+CH3COO]-

471.03237

209.1

[M+Na-2H]-

432.99319

183.0

[M]+

412.01797

184.3

[M]-

412.01907

184.3

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

Didp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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