CID 25201158

Benzyladenine-7-n-glucoside

Structural Information

Molecular Formula
C18H21N5O5
SMILES
C1=CC=C(C=C1)CNC2=NC=NC3=C2N(C=N3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1
InChIKey
MFMRRPHRZQYKIJ-YYZLIPTLSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

387.15427 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16155 192.5
[M+Na]+ 410.14349 204.4
[M+NH4]+ 405.18809 196.1
[M+K]+ 426.11743 202.5
[M-H]- 386.14699 195.5
[M+Na-2H]- 408.12894 195.9
[M]+ 387.15372 194.6
[M]- 387.15482 194.6
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.