CID 46937104

(2s) n-acetyl-l-alanyl-alphal-phenylalanyl-chloroethylketone

Structural Information

Molecular Formula
C16H21ClN2O3
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCCl)NC(=O)C
InChI
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
InChIKey
WABWAIGLGFELMI-FZMZJTMJSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12408 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13136 177.4
[M+Na]+ 347.11330 180.4
[M-H]- 323.11680 180.0
[M+NH4]+ 342.15790 191.2
[M+K]+ 363.08724 177.2
[M+H-H2O]+ 307.12134 170.8
[M+HCOO]- 369.12228 193.6
[M+CH3COO]- 383.13793 212.6
[M+Na-2H]- 345.09875 176.0
[M]+ 324.12353 179.5
[M]- 324.12463 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.