CID 3073504

149744-75-2

Structural Information

Molecular Formula
C23H29N5O3
SMILES
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCC4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C23H29N5O3/c1-3-13-28-22(30)19-21(26-20(25-19)17-6-4-5-7-17)27(23(28)31)14-12-16-8-10-18(11-9-16)24-15(2)29/h8-11,17H,3-7,12-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKey
XOFKHHZMYBONCM-UHFFFAOYSA-N
Compound name
N-[4-[2-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)ethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

423.22705 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.23433 203.3
[M+Na]+ 446.21627 215.0
[M+NH4]+ 441.26087 207.3
[M+K]+ 462.19021 212.6
[M-H]- 422.21977 205.6
[M+Na-2H]- 444.20172 207.4
[M]+ 423.22650 205.2
[M]- 423.22760 205.2
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