CID 3076556

Brn 3640027

Structural Information

Molecular Formula
C25H26ClN5O4
SMILES
CC(C(C1=CC=CC=C1)NC(=O)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H26ClN5O4/c1-16(35-19-11-9-18(26)10-12-19)21(17-7-5-4-6-8-17)28-20(32)13-14-31-15-27-23-22(31)24(33)30(3)25(34)29(23)2/h4-12,15-16,21H,13-14H2,1-3H3,(H,28,32)
InChIKey
SOAHVQSPAOTLQT-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.16733 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.17461 216.6
[M+Na]+ 518.15655 225.6
[M-H]- 494.16005 223.3
[M+NH4]+ 513.20115 221.3
[M+K]+ 534.13049 218.9
[M+H-H2O]+ 478.16459 204.7
[M+HCOO]- 540.16553 229.3
[M+CH3COO]- 554.18118 242.3
[M+Na-2H]- 516.14200 215.5
[M]+ 495.16678 225.2
[M]- 495.16788 225.2
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.