CID 3052371

Propanamide, 2-amino-n-(2-((2-benzoyl-4-chlorophenyl)amino)acetyl)-, dl-, hemihydrate

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
C[C@@H](C(=O)NC(=O)CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)N
InChI
InChI=1S/C18H18ClN3O3/c1-11(20)18(25)22-16(23)10-21-15-8-7-13(19)9-14(15)17(24)12-5-3-2-4-6-12/h2-9,11,21H,10,20H2,1H3,(H,22,23,25)/t11-/m0/s1
InChIKey
IOXIDHSWTVTUBT-NSHDSACASA-N
Compound name
(2S)-2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.10367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 184.3
[M+Na]+ 382.09289 188.7
[M-H]- 358.09639 190.2
[M+NH4]+ 377.13749 196.1
[M+K]+ 398.06683 184.3
[M+H-H2O]+ 342.10093 176.5
[M+HCOO]- 404.10187 202.6
[M+CH3COO]- 418.11752 220.8
[M+Na-2H]- 380.07834 183.7
[M]+ 359.10312 184.5
[M]- 359.10422 184.5
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.