CID 485105

N^6-(p-nitrobenzyl)adenosine-9-beta-d-ribofuranosyl

Structural Information

Molecular Formula
C17H18N6O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O4/c24-8-13-5-6-14(27-13)22-10-21-15-16(19-9-20-17(15)22)18-7-11-1-3-12(4-2-11)23(25)26/h1-4,9-10,13-14,24H,5-8H2,(H,18,19,20)/t13-,14+/m0/s1
InChIKey
FEIGSQARSXMCBO-UONOGXRCSA-N
Compound name
[(2S,5R)-5-[6-[(4-nitrophenyl)methylamino]purin-9-yl]oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.13895 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14623 179.5
[M+Na]+ 393.12817 185.2
[M-H]- 369.13167 185.7
[M+NH4]+ 388.17277 187.1
[M+K]+ 409.10211 177.3
[M+H-H2O]+ 353.13621 173.3
[M+HCOO]- 415.13715 198.4
[M+CH3COO]- 429.15280 209.2
[M+Na-2H]- 391.11362 185.6
[M]+ 370.13840 178.7
[M]- 370.13950 178.7
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.