CID 298363

40144-12-5

Structural Information

Molecular Formula
C17H17N5O6Se
SMILES
C1=CC(=CC=C1C[Se]C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O6Se/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2
InChIKey
XCNANXPIYMOXKW-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylselanyl]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

467.03442 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04170 199.7
[M+Na]+ 490.02364 205.5
[M-H]- 466.02714 203.5
[M+NH4]+ 485.06824 204.6
[M+K]+ 505.99758 197.1
[M+H-H2O]+ 450.03168 194.0
[M+HCOO]- 512.03262 213.8
[M+CH3COO]- 526.04827 211.7
[M+Na-2H]- 488.00909 201.8
[M]+ 467.03387 199.7
[M]- 467.03497 199.7
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

patents stripe