CID 24983461

Fadraciclib

Structural Information

Molecular Formula
C21H31N7O
SMILES
CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
InChI
InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChIKey
DLPIYBKBHMZCJI-WBVHZDCISA-N
Compound name
(2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

428
Patents

397.259 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.26628 199.0
[M+Na]+ 420.24822 210.3
[M+NH4]+ 415.29282 202.8
[M+K]+ 436.22216 207.2
[M-H]- 396.25172 200.4
[M+Na-2H]- 418.23367 203.1
[M]+ 397.25845 200.7
[M]- 397.25955 200.7
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