CID 92208

N6-benzyladenosine

Structural Information

Molecular Formula
C17H19N5O4
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey
MRPKNNSABYPGBF-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

416
Patents

357.1437 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15098 179.3
[M+Na]+ 380.13292 187.5
[M-H]- 356.13642 183.3
[M+NH4]+ 375.17752 187.6
[M+K]+ 396.10686 182.9
[M+H-H2O]+ 340.14096 169.9
[M+HCOO]- 402.14190 194.9
[M+CH3COO]- 416.15755 188.4
[M+Na-2H]- 378.11837 180.8
[M]+ 357.14315 180.2
[M]- 357.14425 180.2
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