CID 482277

Chembl263736

Structural Information

Molecular Formula
C28H44N4O6
SMILES
CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H44N4O6/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)38-28(6,7)8)17-37-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
InChIKey
DYICXMIGWKPYRK-XLSWHLDHSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[1-(benzylcarbamoyl)-4-oxoazetidin-2-yl]oxy-4-methylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.3261 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.33338 243.0
[M+Na]+ 555.31532 237.6
[M-H]- 531.31882 245.4
[M+NH4]+ 550.35992 224.7
[M+K]+ 571.28926 242.4
[M+H-H2O]+ 515.32336 226.5
[M+HCOO]- 577.32430 253.1
[M+CH3COO]- 591.33995 258.0
[M+Na-2H]- 553.30077 235.9
[M]+ 532.32555 253.5
[M]- 532.32665 253.5
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

No patent data available for this compound.