CID 3043980

N5-(p-chlorobenzoyl-n2-(p-hydroxybenzoyl)ornithine

Structural Information

Molecular Formula
C19H19ClN2O5
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCCNC(=O)C2=CC=C(C=C2)Cl)C(=O)O)O
InChI
InChI=1S/C19H19ClN2O5/c20-14-7-3-12(4-8-14)17(24)21-11-1-2-16(19(26)27)22-18(25)13-5-9-15(23)10-6-13/h3-10,16,23H,1-2,11H2,(H,21,24)(H,22,25)(H,26,27)/t16-/m0/s1
InChIKey
BCLOLTMNVUDHPJ-INIZCTEOSA-N
Compound name
(2S)-5-[(4-chlorobenzoyl)amino]-2-[(4-hydroxybenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09824 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10552 188.1
[M+Na]+ 413.08746 191.7
[M-H]- 389.09096 191.7
[M+NH4]+ 408.13206 197.7
[M+K]+ 429.06140 187.3
[M+H-H2O]+ 373.09550 180.7
[M+HCOO]- 435.09644 203.1
[M+CH3COO]- 449.11209 219.0
[M+Na-2H]- 411.07291 187.2
[M]+ 390.09769 189.6
[M]- 390.09879 189.6
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.