CID 3042178

Brn 2181781

Structural Information

Molecular Formula
C21H24ClN3O3
SMILES
CC(C)C[C@@H](C(=O)NC(=O)CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)N
InChI
InChI=1S/C21H24ClN3O3/c1-13(2)10-17(23)21(28)25-19(26)12-24-18-9-8-15(22)11-16(18)20(27)14-6-4-3-5-7-14/h3-9,11,13,17,24H,10,12,23H2,1-2H3,(H,25,26,28)/t17-/m0/s1
InChIKey
XGJBPWBYARAFGB-KRWDZBQOSA-N
Compound name
(2S)-2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1506 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15788 196.8
[M+Na]+ 424.13982 205.6
[M+NH4]+ 419.18442 201.6
[M+K]+ 440.11376 200.6
[M-H]- 400.14332 200.0
[M+Na-2H]- 422.12527 201.4
[M]+ 401.15005 198.8
[M]- 401.15115 198.8
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

No patent data available for this compound.