CID 464454

Aq171

Structural Information

Molecular Formula
C31H38N3O5
SMILES
C[N+](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCOCC3)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H37N3O5/c1-34(22-25-13-7-3-8-14-25,33-30(36)26-15-9-4-10-16-26)23-29(35)28(21-24-11-5-2-6-12-24)32-31(37)39-27-17-19-38-20-18-27/h2-16,27-29,35H,17-23H2,1H3,(H-,32,33,36,37)/p+1/t28-,29-,34?/m0/s1
InChIKey
QYIFYANTDAGMOM-DQEQZOJSSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-3-(oxan-4-yloxycarbonylamino)-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2811 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.28838 226.5
[M+Na]+ 555.27032 220.6
[M-H]- 531.27382 236.0
[M+NH4]+ 550.31492 226.5
[M+K]+ 571.24426 213.6
[M+H-H2O]+ 515.27836 216.5
[M+HCOO]- 577.27930 240.1
[M+CH3COO]- 591.29495 244.0
[M+Na-2H]- 553.25577 229.6
[M]+ 532.28055 220.7
[M]- 532.28165 220.7
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.