CID 5273500

2'-c-methyl-n-(2-phenylpropyl)-adenosine

Structural Information

Molecular Formula
C20H25N5O4
SMILES
CC(CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O)C4=CC=CC=C4
InChI
InChI=1S/C20H25N5O4/c1-12(13-6-4-3-5-7-13)8-21-17-15-18(23-10-22-17)25(11-24-15)19-20(2,28)16(27)14(9-26)29-19/h3-7,10-12,14,16,19,26-28H,8-9H2,1-2H3,(H,21,22,23)/t12?,14-,16-,19-,20-/m1/s1
InChIKey
QZHLPBWBMZTMIY-GFMOLVTGSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(2-phenylpropylamino)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.19064 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19792 191.9
[M+Na]+ 422.17986 199.5
[M-H]- 398.18336 195.9
[M+NH4]+ 417.22446 200.5
[M+K]+ 438.15380 195.3
[M+H-H2O]+ 382.18790 182.7
[M+HCOO]- 444.18884 205.6
[M+CH3COO]- 458.20449 200.1
[M+Na-2H]- 420.16531 192.3
[M]+ 399.19009 193.7
[M]- 399.19119 193.7
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.