PubChemLite - Chembl374931 (C11H18N5O13P3)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C11H18N5O13P3/c1-11(18)7(17)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11-/m1/s1

InChIKey

WSLFELNQZRKOJA-YRKGHMEHSA-N

Compound name

[[(2R,3R,4R,5R)-5-(6-aminopurin-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]+	522.01868	192.4
[M+Na]+	544.00062	198.0
[M-H]-	520.00412	187.4
[M+NH4]+	539.04522	192.2
[M+K]+	559.97456	193.1
[M+H-H2O]+	504.00866	178.0
[M+HCOO]-	566.00960	195.1
[M+CH3COO]-	580.02525	231.9
[M+Na-2H]-	541.98607	185.9
[M]+	521.01085	182.7
[M]-	521.01195	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01868

192.4

[M+Na]+

544.00062

198.0

[M-H]-

520.00412

187.4

[M+NH4]+

539.04522

192.2

[M+K]+

559.97456

193.1

[M+H-H2O]+

504.00866

178.0

[M+HCOO]-

566.00960

195.1

[M+CH3COO]-

580.02525

231.9

[M+Na-2H]-

541.98607

185.9

[M]+

521.01085

182.7

[M]-

521.01195

182.7

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

Chembl374931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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