CID 461287

180968-37-0

Structural Information

Molecular Formula
C36H54N4O9
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOCCOC2=CC=C(CN[C@@H](C(=O)N1)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C36H54N4O9/c1-25(2)30-33(42)37-15-16-45-17-18-46-19-20-47-21-22-48-28-13-11-27(12-14-28)24-38-31(34(43)40-30)32(41)29(23-26-9-7-6-8-10-26)39-35(44)49-36(3,4)5/h6-14,25,29-32,38,41H,15-24H2,1-5H3,(H,37,42)(H,39,44)(H,40,43)/t29-,30-,31+,32+/m0/s1
InChIKey
HGRKOLDVMGOTDN-GASGPIRDSA-N
Compound name
tert-butyl N-[(1R,2S)-1-[(16S,19R)-15,18-dioxo-16-propan-2-yl-2,5,8,11-tetraoxa-14,17,20-triazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-19-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.3891 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.39638 235.5
[M+Na]+ 709.37832 236.0
[M-H]- 685.38182 227.2
[M+NH4]+ 704.42292 233.7
[M+K]+ 725.35226 225.2
[M+H-H2O]+ 669.38636 217.4
[M+HCOO]- 731.38730 235.7
[M+CH3COO]- 745.40295 239.1
[M+Na-2H]- 707.36377 239.2
[M]+ 686.38855 247.0
[M]- 686.38965 247.0
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.