CID 3041272

Brn 0634920

Structural Information

Molecular Formula
C28H27Cl2N5O3
SMILES
CC(C1=NC(=NC(=N1)NC(=O)C(C)OC2=CC=C(C=C2)Cl)NCCC3=CC=CC=C3)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H27Cl2N5O3/c1-18(37-23-12-8-21(29)9-13-23)25-32-27(31-17-16-20-6-4-3-5-7-20)35-28(33-25)34-26(36)19(2)38-24-14-10-22(30)11-15-24/h3-15,18-19H,16-17H2,1-2H3,(H2,31,32,33,34,35,36)
InChIKey
XDCGBXOXXUJIAX-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-N-[4-[1-(4-chlorophenoxy)ethyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1491 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15638 232.0
[M+Na]+ 574.13832 247.8
[M+NH4]+ 569.18292 237.0
[M+K]+ 590.11226 238.5
[M-H]- 550.14182 239.1
[M+Na-2H]- 572.12377 242.3
[M]+ 551.14855 236.8
[M]- 551.14965 236.8
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.