PubChemLite - 5'-adenylic acid, 2-amino- (C10H15N6O7P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N)N

InChI

InChI=1S/C10H15N6O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1

InChIKey

KQJMOJABMFAPCE-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-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]+	363.08125	176.3
[M+Na]+	385.06319	183.3
[M-H]-	361.06669	174.7
[M+NH4]+	380.10779	183.4
[M+K]+	401.03713	182.6
[M+H-H2O]+	345.07123	166.8
[M+HCOO]-	407.07217	194.5
[M+CH3COO]-	421.08782	210.9
[M+Na-2H]-	383.04864	175.5
[M]+	362.07342	176.1
[M]-	362.07452	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.08125

176.3

[M+Na]+

385.06319

183.3

[M-H]-

361.06669

174.7

[M+NH4]+

380.10779

183.4

[M+K]+

401.03713

182.6

[M+H-H2O]+

345.07123

166.8

[M+HCOO]-

407.07217

194.5

[M+CH3COO]-

421.08782

210.9

[M+Na-2H]-

383.04864

175.5

[M]+

362.07342

176.1

[M]-

362.07452

176.1

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

5'-adenylic acid, 2-amino-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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