CID 135430158

V-11294a

Structural Information

Molecular Formula
C23H31N5O2
SMILES
CCN=C1C2=C(N=C(N2)C(C)C)N(C=N1)CC3=CC(=C(C=C3)OC)OC4CCCC4
InChI
InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,26,27)
InChIKey
KLPQJJKXRIDASJ-UHFFFAOYSA-N
Compound name
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

604
Patents

409.24777 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.25505 200.9
[M+Na]+ 432.23699 208.0
[M-H]- 408.24049 207.1
[M+NH4]+ 427.28159 210.5
[M+K]+ 448.21093 202.0
[M+H-H2O]+ 392.24503 189.6
[M+HCOO]- 454.24597 218.6
[M+CH3COO]- 468.26162 209.4
[M+Na-2H]- 430.22244 198.6
[M]+ 409.24722 204.2
[M]- 409.24832 204.2
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