CID 3076554

Brn 3639694

Structural Information

Molecular Formula
C24H24ClN5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)NC(COC3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C24H24ClN5O4/c1-28-22-21(23(32)29(2)24(28)33)30(15-26-22)13-12-20(31)27-19(16-6-4-3-5-7-16)14-34-18-10-8-17(25)9-11-18/h3-11,15,19H,12-14H2,1-2H3,(H,27,31)
InChIKey
XQVKIXRMYUPOMM-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenoxy)-1-phenylethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.15167 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.15895 213.5
[M+Na]+ 504.14089 223.2
[M-H]- 480.14439 220.1
[M+NH4]+ 499.18549 218.8
[M+K]+ 520.11483 216.0
[M+H-H2O]+ 464.14893 201.3
[M+HCOO]- 526.14987 227.4
[M+CH3COO]- 540.16552 238.6
[M+Na-2H]- 502.12634 213.7
[M]+ 481.15112 222.1
[M]- 481.15222 222.1
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.