PubChemLite - N(6)-methyl-datp (C11H18N5O12P3)

Structural Information

Molecular Formula

SMILES

CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C11H18N5O12P3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey

MALRVWPOKBDVSZ-XLPZGREQSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] 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]+	506.02376	197.4
[M+Na]+	528.00570	202.6
[M-H]-	504.00920	191.9
[M+NH4]+	523.05030	197.0
[M+K]+	543.97964	198.4
[M+H-H2O]+	488.01374	182.3
[M+HCOO]-	550.01468	199.7
[M+CH3COO]-	564.03033	230.2
[M+Na-2H]-	525.99115	189.3
[M]+	505.01593	187.8
[M]-	505.01703	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.02376

197.4

[M+Na]+

528.00570

202.6

[M-H]-

504.00920

191.9

[M+NH4]+

523.05030

197.0

[M+K]+

543.97964

198.4

[M+H-H2O]+

488.01374

182.3

[M+HCOO]-

550.01468

199.7

[M+CH3COO]-

564.03033

230.2

[M+Na-2H]-

525.99115

189.3

[M]+

505.01593

187.8

[M]-

505.01703

187.8

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

N(6)-methyl-datp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe