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

83
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

literature stripe

Patent stripe

patents stripe