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

48
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

literature stripe

Patent stripe

patents stripe