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]+ 391.105516 188.1
[M+Na]+ 413.087458 191.7
[M-H]- 389.090964 191.7
[M+NH4]+ 408.132063 197.7
[M+K]+ 429.061398 187.3
[M+H-H2O]+ 373.095500 180.7
[M+HCOO]- 435.096441 203.1
[M+CH3COO]- 449.112091 219.0
[M+Na-2H]- 411.072906 187.2
[M]+ 390.09769142 189.6
[M]- 390.09878858 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.