PubChemLite - Chebi:156463 (C13H22N5O11P2)

Structural Information

Molecular Formula

SMILES

CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C13H21N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H3-,14,15,21,22,23,24,25,26)/p+1/t6-,8-,9-,12-/m1/s1

InChIKey

PNODMPNXTCNTCY-WOUKDFQISA-O

Compound name

[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-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]+	487.08638	200.0
[M+Na]+	509.06832	206.9
[M-H]-	485.07182	194.0
[M+NH4]+	504.11292	201.3
[M+K]+	525.04226	201.9
[M+H-H2O]+	469.07636	186.9
[M+HCOO]-	531.07730	203.9
[M+CH3COO]-	545.09295	222.8
[M+Na-2H]-	507.05377	199.1
[M]+	486.07855	209.7
[M]-	486.07965	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.08638

200.0

[M+Na]+

509.06832

206.9

[M-H]-

485.07182

194.0

[M+NH4]+

504.11292

201.3

[M+K]+

525.04226

201.9

[M+H-H2O]+

469.07636

186.9

[M+HCOO]-

531.07730

203.9

[M+CH3COO]-

545.09295

222.8

[M+Na-2H]-

507.05377

199.1

[M]+

486.07855

209.7

[M]-

486.07965

209.7

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

Chebi:156463

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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