CID 464444

Aq165

Structural Information

Molecular Formula
C24H34N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(C)NC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)25-20(16-18-12-8-6-9-13-18)21(28)17-27(4,5)26-22(29)19-14-10-7-11-15-19/h6-15,20-21,28H,16-17H2,1-5H3,(H-,25,26,29,30)/p+1/t20-,21-/m0/s1
InChIKey
JUKFZDASWGQFHI-SFTDATJTSA-O
Compound name
benzamido-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.25494 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26222 202.5
[M+Na]+ 451.24416 201.6
[M-H]- 427.24766 207.8
[M+NH4]+ 446.28876 210.4
[M+K]+ 467.21810 194.8
[M+H-H2O]+ 411.25220 196.3
[M+HCOO]- 473.25314 220.1
[M+CH3COO]- 487.26879 227.3
[M+Na-2H]- 449.22961 207.2
[M]+ 428.25439 201.5
[M]- 428.25549 201.5
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.