CID 4369502

O6-(r)-roscovitine, r-2-(6-benzyloxy-9-isopropyl-9h-purin-2-ylamino)-butan-1-ol

Structural Information

Molecular Formula
C19H25N5O2
SMILES
CC[C@H](CO)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2C(C)C
InChI
InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKey
HGADNQLEUZSUEJ-OAHLLOKOSA-N
Compound name
(2R)-2-[(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

355.20084 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20812 186.1
[M+Na]+ 378.19006 193.2
[M-H]- 354.19356 187.7
[M+NH4]+ 373.23466 195.4
[M+K]+ 394.16400 188.1
[M+H-H2O]+ 338.19810 175.4
[M+HCOO]- 400.19904 203.3
[M+CH3COO]- 414.21469 216.8
[M+Na-2H]- 376.17551 188.8
[M]+ 355.20029 190.1
[M]- 355.20139 190.1
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