CID 511853

2-(6-adenosinyl)benzisoselenazol-3(2h)-one

Structural Information

Molecular Formula
C17H15N5O5Se
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)C3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C17H15N5O5Se/c23-5-9-12(24)13(25)17(27-9)21-7-20-11-14(21)18-6-19-15(11)22-16(26)8-3-1-2-4-10(8)28-22/h1-4,6-7,9,12-13,17,23-25H,5H2/t9-,12-,13-,17-/m1/s1
InChIKey
CONHQNUVSZSALQ-DMEFTLKTSA-N
Compound name
2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.02383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03111 195.2
[M+Na]+ 472.01305 206.7
[M-H]- 448.01655 200.5
[M+NH4]+ 467.05765 203.9
[M+K]+ 487.98699 201.8
[M+H-H2O]+ 432.02109 186.9
[M+HCOO]- 494.02203 209.5
[M+CH3COO]- 508.03768 204.5
[M+Na-2H]- 469.99850 192.7
[M]+ 449.02328 200.2
[M]- 449.02438 200.2
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.