CID 15959310

Chembl191363

Structural Information

Molecular Formula
C20H22ClN3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H22ClN3O5/c1-20(2,3)29-19(26)23-17(11-13-7-5-4-6-8-13)18(25)22-16-10-9-14(24(27)28)12-15(16)21/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKey
HYZBCWMHQHPKRE-KRWDZBQOSA-N
Compound name
tert-butyl N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

419.1248 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13208 196.7
[M+Na]+ 442.11402 199.3
[M-H]- 418.11752 202.7
[M+NH4]+ 437.15862 205.8
[M+K]+ 458.08796 192.1
[M+H-H2O]+ 402.12206 193.5
[M+HCOO]- 464.12300 214.1
[M+CH3COO]- 478.13865 221.3
[M+Na-2H]- 440.09947 200.1
[M]+ 419.12425 198.5
[M]- 419.12535 198.5
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

patents stripe