CID 16077615

Phenylalanine, n-(2,4-dichlorobenzoyl)-n-(3-quinolinylmethyl)-

Structural Information

Molecular Formula
C26H20Cl2N2O3
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N(CC2=CC3=CC=CC=C3N=C2)C(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H20Cl2N2O3/c27-20-10-11-21(22(28)14-20)25(31)30(24(26(32)33)13-17-6-2-1-3-7-17)16-18-12-19-8-4-5-9-23(19)29-15-18/h1-12,14-15,24H,13,16H2,(H,32,33)
InChIKey
FUPNIGQYKRMAAS-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorobenzoyl)-(quinolin-3-ylmethyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

478.08508 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09236 207.9
[M+Na]+ 501.07430 213.6
[M-H]- 477.07780 215.5
[M+NH4]+ 496.11890 215.2
[M+K]+ 517.04824 206.8
[M+H-H2O]+ 461.08234 197.8
[M+HCOO]- 523.08328 216.2
[M+CH3COO]- 537.09893 215.2
[M+Na-2H]- 499.05975 208.4
[M]+ 478.08453 212.8
[M]- 478.08563 212.8
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

patents stripe