7-(5-phospho-alpha-d-ribosyl)adenine (C10H14N5O7P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

NVOIXARBSSLBAS-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	348.070356	172.7
[M+Na]+	370.052298	180.0
[M-H]-	346.055804	171.0
[M+NH4]+	365.096903	180.7
[M+K]+	386.026238	179.3
[M+H-H2O]+	330.060340	163.2
[M+HCOO]-	392.061281	190.6
[M+CH3COO]-	406.076931	203.9
[M+Na-2H]-	368.037746	172.5
[M]+	347.06253142	173.7
[M]-	347.06362858	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.070356

172.7

[M+Na]+

370.052298

180.0

[M-H]-

346.055804

171.0

[M+NH4]+

365.096903

180.7

[M+K]+

386.026238

179.3

[M+H-H2O]+

330.060340

163.2

[M+HCOO]-

392.061281

190.6

[M+CH3COO]-

406.076931

203.9

[M+Na-2H]-

368.037746

172.5

[M]+

347.06253142

173.7

[M]-

347.06362858

173.7

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

7-(5-phospho-alpha-d-ribosyl)adenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe