CID 135523714

Schembl1918433

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CC(C)C1=NC2=C(N1)C(=N)N=CN2CC3=CC(=C(C=C3)OC)OC4CCCC4
InChI
InChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15,22H,4-7,11H2,1-3H3,(H,24,25)
InChIKey
OYJFXAVQPKHYLT-UHFFFAOYSA-N
Compound name
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

381.21646 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 191.8
[M+Na]+ 404.20568 199.3
[M-H]- 380.20918 197.1
[M+NH4]+ 399.25028 201.8
[M+K]+ 420.17962 193.0
[M+H-H2O]+ 364.21372 181.2
[M+HCOO]- 426.21466 208.7
[M+CH3COO]- 440.23031 200.5
[M+Na-2H]- 402.19113 190.2
[M]+ 381.21591 192.8
[M]- 381.21701 192.8
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.