CID 3043974

56396-36-2

Structural Information

Molecular Formula
C19H18Cl2N2O4
SMILES
C1=CC(=CC=C1C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C19H18Cl2N2O4/c20-14-7-3-12(4-8-14)17(24)22-11-1-2-16(19(26)27)23-18(25)13-5-9-15(21)10-6-13/h3-10,16H,1-2,11H2,(H,22,24)(H,23,25)(H,26,27)/t16-/m0/s1
InChIKey
GMJLHVQCPDXQBP-INIZCTEOSA-N
Compound name
(2S)-2,5-bis[(4-chlorobenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06436 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07164 190.5
[M+Na]+ 431.05358 195.3
[M-H]- 407.05708 194.9
[M+NH4]+ 426.09818 200.8
[M+K]+ 447.02752 189.5
[M+H-H2O]+ 391.06162 184.1
[M+HCOO]- 453.06256 202.0
[M+CH3COO]- 467.07821 222.8
[M+Na-2H]- 429.03903 189.4
[M]+ 408.06381 194.0
[M]- 408.06491 194.0
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.