CID 485101

N6-benzoyl-2',3'-dideoxyadenosine

Structural Information

Molecular Formula
C17H17N5O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C17H17N5O3/c23-8-12-6-7-13(25-12)22-10-20-14-15(18-9-19-16(14)22)21-17(24)11-4-2-1-3-5-11/h1-5,9-10,12-13,23H,6-8H2,(H,18,19,21,24)/t12-,13+/m0/s1
InChIKey
ZNZDAJZEPSQWJN-QWHCGFSZSA-N
Compound name
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

339.13315 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14043 175.1
[M+Na]+ 362.12237 182.8
[M-H]- 338.12587 181.0
[M+NH4]+ 357.16697 184.9
[M+K]+ 378.09631 178.9
[M+H-H2O]+ 322.13041 165.0
[M+HCOO]- 384.13135 192.8
[M+CH3COO]- 398.14700 185.0
[M+Na-2H]- 360.10782 177.5
[M]+ 339.13260 175.9
[M]- 339.13370 175.9
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.