CID 3054612

N-(n-(p-chlorobenzoyl)methionyl)-4-(p-anisidino)butyric acid

Structural Information

Molecular Formula
C23H27ClN2O5S
SMILES
COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)[C@H](CCSC)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C23H27ClN2O5S/c1-31-19-11-9-18(10-12-19)26(14-3-4-21(27)28)23(30)20(13-15-32-2)25-22(29)16-5-7-17(24)8-6-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,29)(H,27,28)/t20-/m0/s1
InChIKey
GSLBPPQCMKIKDT-FQEVSTJZSA-N
Compound name
4-(N-[(2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-4-methoxyanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

478.13293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.14021 210.8
[M+Na]+ 501.12215 218.9
[M+NH4]+ 496.16675 214.9
[M+K]+ 517.09609 212.2
[M-H]- 477.12565 212.8
[M+Na-2H]- 499.10760 214.8
[M]+ 478.13238 212.8
[M]- 478.13348 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