CID 3057615

Glycinamide, n-(2-benzoyl-4-chlorophenyl)-n-methyl-dl-valyl-, ethanedioate, hydrate (2:1:1)

Structural Information

Molecular Formula
C21H24ClN3O3
SMILES
CC(C)[C@@H](C(=O)NC(=O)CN(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)N
InChI
InChI=1S/C21H24ClN3O3/c1-13(2)19(23)21(28)24-18(26)12-25(3)17-10-9-15(22)11-16(17)20(27)14-7-5-4-6-8-14/h4-11,13,19H,12,23H2,1-3H3,(H,24,26,28)/t19-/m0/s1
InChIKey
ASWHKVVHRMNMIX-IBGZPJMESA-N
Compound name
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15788 195.8
[M+Na]+ 424.13982 204.8
[M+NH4]+ 419.18442 200.8
[M+K]+ 440.11376 200.3
[M-H]- 400.14332 199.3
[M+Na-2H]- 422.12527 200.7
[M]+ 401.15005 197.9
[M]- 401.15115 197.9
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.