PubChemLite - 5'-benzoylphosphoadenosine (C17H18N5O8P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

InChIKey

PTJTVELTWZMHPG-XNIJJKJLSA-N

Compound name

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

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]+	452.09658	194.7
[M+Na]+	474.07852	199.7
[M-H]-	450.08202	197.4
[M+NH4]+	469.12312	198.3
[M+K]+	490.05246	199.5
[M+H-H2O]+	434.08656	183.5
[M+HCOO]-	496.08750	212.2
[M+CH3COO]-	510.10315	224.8
[M+Na-2H]-	472.06397	193.3
[M]+	451.08875	197.1
[M]-	451.08985	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09658

194.7

[M+Na]+

474.07852

199.7

[M-H]-

450.08202

197.4

[M+NH4]+

469.12312

198.3

[M+K]+

490.05246

199.5

[M+H-H2O]+

434.08656

183.5

[M+HCOO]-

496.08750

212.2

[M+CH3COO]-

510.10315

224.8

[M+Na-2H]-

472.06397

193.3

[M]+

451.08875

197.1

[M]-

451.08985

197.1

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

5'-benzoylphosphoadenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe