CID 3042780

60557-50-8

Structural Information

Molecular Formula
C20H22Cl2N2O3
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C20H22Cl2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)/t18-/m0/s1
InChIKey
ATUOEZURORVULU-SFHVURJKSA-N
Compound name
(2S)-2-benzamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.10074 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10802 193.9
[M+Na]+ 431.08996 197.6
[M-H]- 407.09346 198.9
[M+NH4]+ 426.13456 204.7
[M+K]+ 447.06390 192.0
[M+H-H2O]+ 391.09800 186.7
[M+HCOO]- 453.09894 206.0
[M+CH3COO]- 467.11459 225.8
[M+Na-2H]- 429.07541 193.2
[M]+ 408.10019 198.5
[M]- 408.10129 198.5
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.