PubChemLite - 2'-o-methyladenosine-5'-triphosphate (C11H18N5O13P3)

Structural Information

Molecular Formula

SMILES

CO[C@@H]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

InChI

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

InChIKey

OARVGPYQJRLYFE-IOSLPCCCSA-N

Compound name

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-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	200.0
[M+Na]+	544.00062	205.1
[M-H]-	520.00412	194.6
[M+NH4]+	539.04522	199.6
[M+K]+	559.97456	200.9
[M+H-H2O]+	504.00866	185.4
[M+HCOO]-	566.00960	202.2
[M+CH3COO]-	580.02525	234.0
[M+Na-2H]-	541.98607	192.3
[M]+	521.01085	190.0
[M]-	521.01195	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01868

200.0

[M+Na]+

544.00062

205.1

[M-H]-

520.00412

194.6

[M+NH4]+

539.04522

199.6

[M+K]+

559.97456

200.9

[M+H-H2O]+

504.00866

185.4

[M+HCOO]-

566.00960

202.2

[M+CH3COO]-

580.02525

234.0

[M+Na-2H]-

541.98607

192.3

[M]+

521.01085

190.0

[M]-

521.01195

190.0

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

2'-o-methyladenosine-5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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