CID 6914609

(2s)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropyl-9h-purin-2-yl}amino)-3-methyl-1-butanol

Structural Information

Molecular Formula
C19H26ClN7O
SMILES
CC(C)[C@@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC(=C3)N)Cl
InChI
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1
InChIKey
RAMROQQYRRQPDL-OAHLLOKOSA-N
Compound name
(2S)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

403.18875 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19603 197.0
[M+Na]+ 426.17797 204.7
[M-H]- 402.18147 199.0
[M+NH4]+ 421.22257 205.0
[M+K]+ 442.15191 198.3
[M+H-H2O]+ 386.18601 187.3
[M+HCOO]- 448.18695 210.0
[M+CH3COO]- 462.20260 231.6
[M+Na-2H]- 424.16342 197.3
[M]+ 403.18820 200.1
[M]- 403.18930 200.1
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