CID 3043975

56396-37-3

Structural Information

Molecular Formula
C19H19ClN2O4
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCNC(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C19H19ClN2O4/c20-15-10-8-14(9-11-15)17(23)21-12-4-7-16(19(25)26)22-18(24)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
InChIKey
VHSKWLUXTQVKSD-INIZCTEOSA-N
Compound name
(2S)-2-benzamido-5-[(4-chlorobenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.10333 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11061 186.2
[M+Na]+ 397.09255 189.6
[M-H]- 373.09605 190.7
[M+NH4]+ 392.13715 196.9
[M+K]+ 413.06649 184.9
[M+H-H2O]+ 357.10059 178.5
[M+HCOO]- 419.10153 202.5
[M+CH3COO]- 433.11718 217.6
[M+Na-2H]- 395.07800 186.2
[M]+ 374.10278 187.6
[M]- 374.10388 187.6
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

No patent data available for this compound.