CID 160355

Roscovitine

Structural Information

Molecular Formula
C19H26N6O
SMILES
CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
InChI
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey
BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Compound name
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1077
References

19407
Patents

354.2168 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22408 185.9
[M+Na]+ 377.20602 192.3
[M-H]- 353.20952 187.5
[M+NH4]+ 372.25062 194.9
[M+K]+ 393.17996 186.5
[M+H-H2O]+ 337.21406 175.0
[M+HCOO]- 399.21500 204.0
[M+CH3COO]- 413.23065 219.8
[M+Na-2H]- 375.19147 189.4
[M]+ 354.21625 187.9
[M]- 354.21735 187.9
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