CID 495394

Nsc652937

Structural Information

Molecular Formula
C17H18N6O5
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)OCC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O5/c18-16-15-17(20-8-19-16)22(9-21-15)14-5-12(13(6-24)28-14)27-7-10-3-1-2-4-11(10)23(25)26/h1-4,8-9,12-14,24H,5-7H2,(H2,18,19,20)/t12-,13+,14+/m1/s1
InChIKey
FBEHPMNCKUQUFR-RDBSUJKOSA-N
Compound name
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-[(2-nitrophenyl)methoxy]oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13388 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14116 183.2
[M+Na]+ 409.12310 189.4
[M-H]- 385.12660 189.4
[M+NH4]+ 404.16770 190.0
[M+K]+ 425.09704 181.9
[M+H-H2O]+ 369.13114 177.3
[M+HCOO]- 431.13208 201.6
[M+CH3COO]- 445.14773 212.1
[M+Na-2H]- 407.10855 188.1
[M]+ 386.13333 183.1
[M]- 386.13443 183.1
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.