PubChemLite - N6-benzyl adenosine-5'-diphosphate (C17H21N5O10P2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1

InChIKey

MRHGMAGSDAQUFH-LSCFUAHRSA-N

Compound name

[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 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]+	518.08363	205.4
[M+Na]+	540.06557	206.6
[M-H]-	516.06907	204.6
[M+NH4]+	535.11017	204.9
[M+K]+	556.03951	208.6
[M+H-H2O]+	500.07361	192.3
[M+HCOO]-	562.07455	224.2
[M+CH3COO]-	576.09020	233.6
[M+Na-2H]-	538.05102	202.3
[M]+	517.07580	207.0
[M]-	517.07690	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.08363

205.4

[M+Na]+

540.06557

206.6

[M-H]-

516.06907

204.6

[M+NH4]+

535.11017

204.9

[M+K]+

556.03951

208.6

[M+H-H2O]+

500.07361

192.3

[M+HCOO]-

562.07455

224.2

[M+CH3COO]-

576.09020

233.6

[M+Na-2H]-

538.05102

202.3

[M]+

517.07580

207.0

[M]-

517.07690

207.0

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

N6-benzyl adenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe