CID 45479577

(l-cysteinyl)adenylate

Structural Information

Molecular Formula
C13H19N6O8PS
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

compound 2d structure
2
Annotation Hits

4
References

0
Patents

450.07227 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07955 190.7
[M+Na]+ 473.06149 195.1
[M-H]- 449.06499 189.8
[M+NH4]+ 468.10609 195.1
[M+K]+ 489.03543 195.7
[M+H-H2O]+ 433.06953 181.9
[M+HCOO]- 495.07047 203.9
[M+CH3COO]- 509.08612 226.3
[M+Na-2H]- 471.04694 187.7
[M]+ 450.07172 194.4
[M]- 450.07282 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.