CID 41413

Brn 4029216

Structural Information

Molecular Formula
C21H23Cl3N2O3
SMILES
CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C21H23Cl3N2O3/c1-14-2-5-16(13-19(14)26(10-8-22)11-9-23)20(27)25-18(21(28)29)12-15-3-6-17(24)7-4-15/h2-7,13,18H,8-12H2,1H3,(H,25,27)(H,28,29)
InChIKey
JHRZCEMKIJKSDN-UHFFFAOYSA-N
Compound name
2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.07742 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08470 204.9
[M+Na]+ 479.06664 216.7
[M+NH4]+ 474.11124 210.7
[M+K]+ 495.04058 209.0
[M-H]- 455.07014 207.9
[M+Na-2H]- 477.05209 210.0
[M]+ 456.07687 208.1
[M]- 456.07797 208.1
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.