PubChemLite - Chembl3422648 (C11H18N5O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H18N5O14P3/c1-11(19)6(17)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/t4-,6-,9-,11-/m1/s1

InChIKey

XIWOELIBNPGBLO-GITKWUPZSA-N

Compound name

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	538.01358	193.2
[M+Na]+	559.99552	198.4
[M-H]-	535.99902	188.5
[M+NH4]+	555.04012	193.0
[M+K]+	575.96946	193.9
[M+H-H2O]+	520.00356	179.3
[M+HCOO]-	582.00450	195.8
[M+CH3COO]-	596.02015	234.1
[M+Na-2H]-	557.98097	187.2
[M]+	537.00575	182.9
[M]-	537.00685	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.01358

193.2

[M+Na]+

559.99552

198.4

[M-H]-

535.99902

188.5

[M+NH4]+

555.04012

193.0

[M+K]+

575.96946

193.9

[M+H-H2O]+

520.00356

179.3

[M+HCOO]-

582.00450

195.8

[M+CH3COO]-

596.02015

234.1

[M+Na-2H]-

557.98097

187.2

[M]+

537.00575

182.9

[M]-

537.00685

182.9

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

Chembl3422648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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