CID 16682731

S-adenosyl-l-homoselenocysteine

Structural Information

Molecular Formula
C14H20N6O5Se
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CCC(C(=O)O)N)O)O)N
InChI
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13+/m1/s1
InChIKey
UVSMMLABJBJNGH-WWJIDFMMSA-N
Compound name
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

40
Patents

432.06604 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07332 194.3
[M+Na]+ 455.05526 199.9
[M-H]- 431.05876 193.8
[M+NH4]+ 450.09986 200.9
[M+K]+ 471.02920 197.0
[M+H-H2O]+ 415.06330 185.3
[M+HCOO]- 477.06424 206.8
[M+CH3COO]- 491.07989 217.6
[M+Na-2H]- 453.04071 190.7
[M]+ 432.06549 193.9
[M]- 432.06659 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.