CID 471592

(2s,3s,5s)-2,5-di-{n-(3-pyridinyl)methoxycarbonyl)amino}-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C32H34N4O5
SMILES
C1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=CC=C4
InChI
InChI=1S/C32H34N4O5/c37-30(29(18-25-11-5-2-6-12-25)36-32(39)41-23-27-14-8-16-34-21-27)19-28(17-24-9-3-1-4-10-24)35-31(38)40-22-26-13-7-15-33-20-26/h1-16,20-21,28-30,37H,17-19,22-23H2,(H,35,38)(H,36,39)/t28-,29+,30+/m1/s1
InChIKey
XEBJVWMGWUYECG-NGDRWEMDSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2529 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.26018 229.3
[M+Na]+ 577.24212 225.7
[M-H]- 553.24562 235.3
[M+NH4]+ 572.28672 226.7
[M+K]+ 593.21606 221.7
[M+H-H2O]+ 537.25016 214.9
[M+HCOO]- 599.25110 243.8
[M+CH3COO]- 613.26675 250.3
[M+Na-2H]- 575.22757 229.8
[M]+ 554.25235 228.5
[M]- 554.25345 228.5
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.