CID 464452

Aq170

Structural Information

Molecular Formula
C30H37N4O4
SMILES
C[N+](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)N3CCOCC3)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H36N4O4/c1-34(22-25-13-7-3-8-14-25,32-29(36)26-15-9-4-10-16-26)23-28(35)27(21-24-11-5-2-6-12-24)31-30(37)33-17-19-38-20-18-33/h2-16,27-28,35H,17-23H2,1H3,(H-,31,32,36,37)/p+1/t27-,28-,34?/m0/s1
InChIKey
QUFLFYFBHYVXGZ-FKVRDRQSSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-3-(morpholine-4-carbonylamino)-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.2815 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.28878 222.1
[M+Na]+ 540.27072 216.9
[M-H]- 516.27422 230.7
[M+NH4]+ 535.31532 221.6
[M+K]+ 556.24466 209.0
[M+H-H2O]+ 500.27876 211.7
[M+HCOO]- 562.27970 234.7
[M+CH3COO]- 576.29535 241.6
[M+Na-2H]- 538.25617 226.1
[M]+ 517.28095 215.2
[M]- 517.28205 215.2
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.