PubChemLite - 2'-o-methyl-gtp (C11H18N5O14P3)

Structural Information

Molecular Formula

SMILES

CO[C@@H]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

InChI

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

InChIKey

GMUJBFZJAFFHIW-KQYNXXCUSA-N

Compound name

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-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]+	538.01358	200.6
[M+Na]+	559.99552	205.3
[M-H]-	535.99902	195.5
[M+NH4]+	555.04012	200.1
[M+K]+	575.96946	201.6
[M+H-H2O]+	520.00356	186.4
[M+HCOO]-	582.00450	202.8
[M+CH3COO]-	596.02015	236.0
[M+Na-2H]-	557.98097	193.4
[M]+	537.00575	190.0
[M]-	537.00685	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.01358

200.6

[M+Na]+

559.99552

205.3

[M-H]-

535.99902

195.5

[M+NH4]+

555.04012

200.1

[M+K]+

575.96946

201.6

[M+H-H2O]+

520.00356

186.4

[M+HCOO]-

582.00450

202.8

[M+CH3COO]-

596.02015

236.0

[M+Na-2H]-

557.98097

193.4

[M]+

537.00575

190.0

[M]-

537.00685

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-methyl-gtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe