CID 3076558

Brn 3639437

Structural Information

Molecular Formula
C26H28ClN5O4
SMILES
CC(C)(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/C26H28ClN5O4/c1-26(2,36-19-12-10-18(27)11-13-19)22(17-8-6-5-7-9-17)29-20(33)14-15-32-16-28-23-21(32)24(34)31(4)25(35)30(23)3/h5-13,16,22H,14-15H2,1-4H3,(H,29,33)
InChIKey
CBVIOAKYVPVIER-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenoxy)-2-methyl-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

509.18298 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19026 223.4
[M+Na]+ 532.17220 232.5
[M-H]- 508.17570 230.1
[M+NH4]+ 527.21680 227.6
[M+K]+ 548.14614 225.7
[M+H-H2O]+ 492.18024 211.7
[M+HCOO]- 554.18118 235.0
[M+CH3COO]- 568.19683 244.7
[M+Na-2H]- 530.15765 223.8
[M]+ 509.18243 232.1
[M]- 509.18353 232.1
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.