CID 6474324

Sb-205078

Structural Information

Molecular Formula
C33H44N4O4
SMILES
CC(C)[C@@H](C1=NC=CN1)NC(=O)[C@H](C/C=C/C2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H44N4O4/c1-23(2)29(30-34-19-20-35-30)37-31(39)26(18-12-17-24-13-8-6-9-14-24)22-28(38)27(21-25-15-10-7-11-16-25)36-32(40)41-33(3,4)5/h6-17,19-20,23,26-29,38H,18,21-22H2,1-5H3,(H,34,35)(H,36,40)(H,37,39)/b17-12+/t26-,27+,28+,29+/m1/s1
InChIKey
UEMPPNHITRZAAU-FGHJZVEOSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.33624 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.343516 238.4
[M+Na]+ 583.325458 233.4
[M-H]- 559.328964 240.8
[M+NH4]+ 578.370063 238.0
[M+K]+ 599.299398 229.9
[M+H-H2O]+ 543.333500 227.5
[M+HCOO]- 605.334441 247.8
[M+CH3COO]- 619.350091 253.2
[M+Na-2H]- 581.310906 231.8
[M]+ 560.33569142 236.6
[M]- 560.33678858 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.