3'-l-prolyl-amp (C15H21N6O8P)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O

InChI

InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1

InChIKey

VSRPBSCQACUDPU-TWBCTODHSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-pyrrolidine-2-carboxylate

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]+	445.123116	190.6
[M+Na]+	467.105058	193.4
[M-H]-	443.108564	191.0
[M+NH4]+	462.149663	194.3
[M+K]+	483.078998	194.0
[M+H-H2O]+	427.113100	180.9
[M+HCOO]-	489.114041	204.1
[M+CH3COO]-	503.129691	220.9
[M+Na-2H]-	465.090506	185.7
[M]+	444.11529142	189.3
[M]-	444.11638858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.123116

190.6

[M+Na]+

467.105058

193.4

[M-H]-

443.108564

191.0

[M+NH4]+

462.149663

194.3

[M+K]+

483.078998

194.0

[M+H-H2O]+

427.113100

180.9

[M+HCOO]-

489.114041

204.1

[M+CH3COO]-

503.129691

220.9

[M+Na-2H]-

465.090506

185.7

[M]+

444.11529142

189.3

[M]-

444.11638858

189.3

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

3'-l-prolyl-amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe