(l-cysteinyl)adenylate (C13H19N6O8PS)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CS)N)O)O)N

InChI

InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1

InChIKey

CHQCHJWWSCSGOJ-MACXSXHHSA-N

Compound name

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

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]+	451.079546	190.7
[M+Na]+	473.061488	195.1
[M-H]-	449.064994	189.8
[M+NH4]+	468.106093	195.1
[M+K]+	489.035428	195.7
[M+H-H2O]+	433.069530	181.9
[M+HCOO]-	495.070471	203.9
[M+CH3COO]-	509.086121	226.3
[M+Na-2H]-	471.046936	187.7
[M]+	450.07172142	194.4
[M]-	450.07281858	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.079546

190.7

[M+Na]+

473.061488

195.1

[M-H]-

449.064994

189.8

[M+NH4]+

468.106093

195.1

[M+K]+

489.035428

195.7

[M+H-H2O]+

433.069530

181.9

[M+HCOO]-

495.070471

203.9

[M+CH3COO]-

509.086121

226.3

[M+Na-2H]-

471.046936

187.7

[M]+

450.07172142

194.4

[M]-

450.07281858

194.4

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

(l-cysteinyl)adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe