CID 456214

Purvalanol a

Structural Information

Molecular Formula
C19H25ClN6O
SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKey
PMXCMJLOPOFPBT-HNNXBMFYSA-N
Compound name
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

96
References

3332
Patents

388.17783 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18511 192.3
[M+Na]+ 411.16705 204.7
[M+NH4]+ 406.21165 197.6
[M+K]+ 427.14099 200.6
[M-H]- 387.17055 194.5
[M+Na-2H]- 409.15250 197.7
[M]+ 388.17728 194.7
[M]- 388.17838 194.7
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