CID 3076553

Brn 3640322

Structural Information

Molecular Formula
C23H22ClN5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC(COC3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H22ClN5O4/c1-27-21-20(22(31)28(2)23(27)32)29(14-25-21)12-19(30)26-18(15-6-4-3-5-7-15)13-33-17-10-8-16(24)9-11-17/h3-11,14,18H,12-13H2,1-2H3,(H,26,30)
InChIKey
SDQJZHQOISDLET-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenoxy)-1-phenylethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.13602 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.14330 209.2
[M+Na]+ 490.12524 219.4
[M-H]- 466.12874 216.0
[M+NH4]+ 485.16984 215.1
[M+K]+ 506.09918 212.4
[M+H-H2O]+ 450.13328 197.3
[M+HCOO]- 512.13422 223.5
[M+CH3COO]- 526.14987 217.7
[M+Na-2H]- 488.11069 209.9
[M]+ 467.13547 217.5
[M]- 467.13657 217.5
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.