CID 3085440

70950-45-7

Structural Information

Molecular Formula
C41H50ClN3O8
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C2=CC=C(C=C2)OC)N3C(=O)C(N(C3=O)CC4=CC=CC=C4)OCC
InChI
InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45-38(48)39(52-5-2)44(41(45)50)28-29-18-15-14-16-19-29/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H,43,47)
InChIKey
XLCGXWPXVZVBTA-UHFFFAOYSA-N
Compound name
dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

144
Patents

747.3286 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.33588 280.0
[M+Na]+ 770.31782 288.4
[M+NH4]+ 765.36242 279.4
[M+K]+ 786.29176 283.7
[M-H]- 746.32132 282.7
[M+Na-2H]- 768.30327 281.9
[M]+ 747.32805 281.6
[M]- 747.32915 281.6
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

patents stripe