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]+ 409.071636 190.5
[M+Na]+ 431.053578 195.3
[M-H]- 407.057084 194.9
[M+NH4]+ 426.098183 200.8
[M+K]+ 447.027518 189.5
[M+H-H2O]+ 391.061620 184.1
[M+HCOO]- 453.062561 202.0
[M+CH3COO]- 467.078211 222.8
[M+Na-2H]- 429.039026 189.4
[M]+ 408.06381142 194.0
[M]- 408.06490858 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.