CID 464450

Aq169

Structural Information

Molecular Formula
C30H36N3O5
SMILES
C[N+](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCOC3)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H35N3O5/c1-33(20-24-13-7-3-8-14-24,32-29(35)25-15-9-4-10-16-25)21-28(34)27(19-23-11-5-2-6-12-23)31-30(36)38-26-17-18-37-22-26/h2-16,26-28,34H,17-22H2,1H3,(H-,31,32,35,36)/p+1/t26?,27-,28-,33?/m0/s1
InChIKey
PWXMYWVCKFDJAM-DUKXJIFFSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.2655 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.27278 223.3
[M+Na]+ 541.25472 218.7
[M-H]- 517.25822 234.0
[M+NH4]+ 536.29932 226.0
[M+K]+ 557.22866 211.8
[M+H-H2O]+ 501.26276 214.7
[M+HCOO]- 563.26370 239.6
[M+CH3COO]- 577.27935 240.3
[M+Na-2H]- 539.24017 225.6
[M]+ 518.26495 219.5
[M]- 518.26605 219.5
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.