CID 3076557

Brn 3639184

Structural Information

Molecular Formula
C25H26ClN5O4
SMILES
CC(C)(C(C1=CC=CC=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H26ClN5O4/c1-25(2,35-18-12-10-17(26)11-13-18)21(16-8-6-5-7-9-16)28-19(32)14-31-15-27-22-20(31)23(33)30(4)24(34)29(22)3/h5-13,15,21H,14H2,1-4H3,(H,28,32)
InChIKey
JIPRVOVVYPUERC-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenoxy)-2-methyl-1-phenylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.16733 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.17461 219.1
[M+Na]+ 518.15655 228.7
[M-H]- 494.16005 226.0
[M+NH4]+ 513.20115 223.9
[M+K]+ 534.13049 222.1
[M+H-H2O]+ 478.16459 207.6
[M+HCOO]- 540.16553 231.0
[M+CH3COO]- 554.18118 241.9
[M+Na-2H]- 516.14200 220.0
[M]+ 495.16678 227.6
[M]- 495.16788 227.6
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.