CID 3052372

Brn 2179723

Structural Information

Molecular Formula
C20H22ClN3O3
SMILES
CC(C)[C@@H](C(=O)NC(=O)CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)N
InChI
InChI=1S/C20H22ClN3O3/c1-12(2)18(22)20(27)24-17(25)11-23-16-9-8-14(21)10-15(16)19(26)13-6-4-3-5-7-13/h3-10,12,18,23H,11,22H2,1-2H3,(H,24,25,27)/t18-/m0/s1
InChIKey
VJGIDOVPYNJSTC-SFHVURJKSA-N
Compound name
(2S)-2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.13498 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14226 193.1
[M+Na]+ 410.12420 196.4
[M-H]- 386.12770 198.7
[M+NH4]+ 405.16880 203.7
[M+K]+ 426.09814 192.3
[M+H-H2O]+ 370.13224 185.2
[M+HCOO]- 432.13318 209.8
[M+CH3COO]- 446.14883 227.7
[M+Na-2H]- 408.10965 190.4
[M]+ 387.13443 193.5
[M]- 387.13553 193.5
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.