PubChemLite - Glycyl-adenosine-5'-phosphate (C12H17N6O8P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N

InChI

InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1

InChIKey

HROXHMRQKGGIFT-JJNLEZRASA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-aminoacetate

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]+	405.09181	185.0
[M+Na]+	427.07375	189.1
[M+NH4]+	422.11835	184.6
[M+K]+	443.04769	196.1
[M-H]-	403.07725	182.0
[M+Na-2H]-	425.05920	182.6
[M]+	404.08398	183.6
[M]-	404.08508	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.09181

185.0

[M+Na]+

427.07375

189.1

[M+NH4]+

422.11835

184.6

[M+K]+

443.04769

196.1

[M-H]-

403.07725

182.0

[M+Na-2H]-

425.05920

182.6

[M]+

404.08398

183.6

[M]-

404.08508

183.6

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

Glycyl-adenosine-5'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe