CID 464456

Aq172

Structural Information

Molecular Formula
C31H38N3O5
SMILES
C[N+](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3CCOC3)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H37N3O5/c1-34(20-25-13-7-3-8-14-25,33-30(36)27-15-9-4-10-16-27)21-29(35)28(19-24-11-5-2-6-12-24)32-31(37)39-23-26-17-18-38-22-26/h2-16,26,28-29,35H,17-23H2,1H3,(H-,32,33,36,37)/p+1/t26?,28-,29-,34?/m0/s1
InChIKey
PDGGYBINORTBQB-YQAPZMDRSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-3-(oxolan-3-ylmethoxycarbonylamino)-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2811 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.28838 227.6
[M+Na]+ 555.27032 222.5
[M-H]- 531.27382 238.1
[M+NH4]+ 550.31492 229.7
[M+K]+ 571.24426 215.4
[M+H-H2O]+ 515.27836 218.8
[M+HCOO]- 577.27930 243.6
[M+CH3COO]- 591.29495 243.1
[M+Na-2H]- 553.25577 229.4
[M]+ 532.28055 224.1
[M]- 532.28165 224.1
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.