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

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.