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]+ 402.157876 197.4
[M+Na]+ 424.139818 200.4
[M-H]- 400.143324 204.3
[M+NH4]+ 419.184423 208.0
[M+K]+ 440.113758 197.4
[M+H-H2O]+ 384.147860 189.2
[M+HCOO]- 446.148801 214.2
[M+CH3COO]- 460.164451 233.7
[M+Na-2H]- 422.125266 193.5
[M]+ 401.15005142 199.4
[M]- 401.15114858 199.4
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.