PubChemLite - (l-prolyl)adenylate (C15H21N6O8P)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC1)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/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1

InChIKey

KQFKHTAASHMYDJ-TWBCTODHSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (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]+	445.12312	190.6
[M+Na]+	467.10506	193.4
[M-H]-	443.10856	191.0
[M+NH4]+	462.14966	194.3
[M+K]+	483.07900	194.0
[M+H-H2O]+	427.11310	180.9
[M+HCOO]-	489.11404	204.1
[M+CH3COO]-	503.12969	220.9
[M+Na-2H]-	465.09051	185.7
[M]+	444.11529	189.3
[M]-	444.11639	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.12312

190.6

[M+Na]+

467.10506

193.4

[M-H]-

443.10856

191.0

[M+NH4]+

462.14966

194.3

[M+K]+

483.07900

194.0

[M+H-H2O]+

427.11310

180.9

[M+HCOO]-

489.11404

204.1

[M+CH3COO]-

503.12969

220.9

[M+Na-2H]-

465.09051

185.7

[M]+

444.11529

189.3

[M]-

444.11639

189.3

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

(l-prolyl)adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe