CID 464424

Aq152

Structural Information

Molecular Formula
C29H37N4O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3=CC=NC=C3)O
InChI
InChI=1S/C29H36N4O4/c1-29(2,3)37-28(36)31-25(19-22-11-7-5-8-12-22)26(34)21-33(4,20-23-13-9-6-10-14-23)32-27(35)24-15-17-30-18-16-24/h5-18,25-26,34H,19-21H2,1-4H3,(H-,31,32,35,36)/p+1/t25-,26-,33?/m0/s1
InChIKey
SEXVLPLQEZJLNE-XEIHLUHKSA-O
Compound name
benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methyl-(pyridine-4-carbonylamino)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

349
Patents

505.2815 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.28878 220.9
[M+Na]+ 528.27072 218.4
[M-H]- 504.27422 227.4
[M+NH4]+ 523.31532 223.4
[M+K]+ 544.24466 210.3
[M+H-H2O]+ 488.27876 212.1
[M+HCOO]- 550.27970 236.4
[M+CH3COO]- 564.29535 240.5
[M+Na-2H]- 526.25617 226.6
[M]+ 505.28095 219.3
[M]- 505.28205 219.3
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.