CID 80989

Einecs 229-371-9

Structural Information

Molecular Formula
C28H26Cl2N2O6
SMILES
CC1=CC(=C(C=C1Cl)OC)NC(=O)CC(=O)C2=CC=C(C=C2)C(=O)CC(=O)NC3=C(C=C(C(=C3)C)Cl)OC
InChI
InChI=1S/C28H26Cl2N2O6/c1-15-9-21(25(37-3)11-19(15)29)31-27(35)13-23(33)17-5-7-18(8-6-17)24(34)14-28(36)32-22-10-16(2)20(30)12-26(22)38-4/h5-12H,13-14H2,1-4H3,(H,31,35)(H,32,36)
InChIKey
VXHLISXRMLVWHM-UHFFFAOYSA-N
Compound name
3-[4-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropanoyl]phenyl]-N-(4-chloro-2-methoxy-5-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

556.1168 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.12408 227.8
[M+Na]+ 579.10602 234.1
[M-H]- 555.10952 237.2
[M+NH4]+ 574.15062 233.2
[M+K]+ 595.07996 229.6
[M+H-H2O]+ 539.11406 219.2
[M+HCOO]- 601.11500 239.3
[M+CH3COO]- 615.13065 257.0
[M+Na-2H]- 577.09147 222.3
[M]+ 556.11625 238.1
[M]- 556.11735 238.1
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.