CID 3061710

N-benzoyl-n-(p-ethoxyphenyl)alanine 2-(dimethylamino)ethyl ester salicylate

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CCOC1=CC=C(C=C1)N([C@@H](C)C(=O)OCCN(C)C)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C22H28N2O4/c1-5-27-20-13-11-19(12-14-20)24(21(25)18-9-7-6-8-10-18)17(2)22(26)28-16-15-23(3)4/h6-14,17H,5,15-16H2,1-4H3/t17-/m0/s1
InChIKey
GZIVOGWTJZDVNT-KRWDZBQOSA-N
Compound name
2-(dimethylamino)ethyl (2S)-2-(N-benzoyl-4-ethoxyanilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 195.7
[M+Na]+ 407.19412 197.6
[M-H]- 383.19762 203.8
[M+NH4]+ 402.23872 207.0
[M+K]+ 423.16806 197.7
[M+H-H2O]+ 367.20216 185.5
[M+HCOO]- 429.20310 218.5
[M+CH3COO]- 443.21875 231.5
[M+Na-2H]- 405.17957 194.5
[M]+ 384.20435 201.2
[M]- 384.20545 201.2
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.