CID 5271929

9h-purin-6-amine, n-(4-butoxyphenyl)-2-chloro-9-(phenylmethyl)-

Structural Information

Molecular Formula
C22H22ClN5O
SMILES
CCCCOC1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C22H22ClN5O/c1-2-3-13-29-18-11-9-17(10-12-18)25-20-19-21(27-22(23)26-20)28(15-24-19)14-16-7-5-4-6-8-16/h4-12,15H,2-3,13-14H2,1H3,(H,25,26,27)
InChIKey
FSCRDKFVTWQAHM-UHFFFAOYSA-N
Compound name
9-benzyl-N-(4-butoxyphenyl)-2-chloropurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.15128 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15856 197.6
[M+Na]+ 430.14050 207.3
[M-H]- 406.14400 203.0
[M+NH4]+ 425.18510 205.9
[M+K]+ 446.11444 198.4
[M+H-H2O]+ 390.14854 184.8
[M+HCOO]- 452.14948 213.1
[M+CH3COO]- 466.16513 206.4
[M+Na-2H]- 428.12595 201.8
[M]+ 407.15073 203.7
[M]- 407.15183 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.