CID 448991

Purvalanol b

Structural Information

Molecular Formula
C20H25ClN6O3
SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Compound name
2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

108
References

1986
Patents

432.16766 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17494 201.1
[M+Na]+ 455.15688 211.8
[M+NH4]+ 450.20148 204.3
[M+K]+ 471.13082 209.9
[M-H]- 431.16038 201.6
[M+Na-2H]- 453.14233 204.2
[M]+ 432.16711 202.5
[M]- 432.16821 202.5
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