CID 3043975

L-ornithine, n(sup 2)-benzoyl-n(sup 5)-(4-chlorobenzoyl)-

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]+ 375.110606 186.2
[M+Na]+ 397.092548 189.6
[M-H]- 373.096054 190.7
[M+NH4]+ 392.137153 196.9
[M+K]+ 413.066488 184.9
[M+H-H2O]+ 357.100590 178.5
[M+HCOO]- 419.101531 202.5
[M+CH3COO]- 433.117181 217.6
[M+Na-2H]- 395.077996 186.2
[M]+ 374.10278142 187.6
[M]- 374.10387858 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.