CID 468575

Chembl305836

Structural Information

Molecular Formula
C31H51N3O4
SMILES
CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N2CCC[C@@](C2)([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H51N3O4/c1-29(2,3)33-27(35)25(20-23-14-9-7-10-15-23)34-19-13-18-31(37,22-34)26(21-24-16-11-8-12-17-24)32-28(36)38-30(4,5)6/h8,11-12,16-17,23,25-26,37H,7,9-10,13-15,18-22H2,1-6H3,(H,32,36)(H,33,35)/t25-,26-,31+/m0/s1
InChIKey
FZLZBVSWEAAWAB-ZBKIVJSUSA-N
Compound name
tert-butyl N-[(1S)-1-[(3R)-1-[(2S)-1-(tert-butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-hydroxypiperidin-3-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

529.38794 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.39522 229.7
[M+Na]+ 552.37716 223.7
[M-H]- 528.38066 232.4
[M+NH4]+ 547.42176 233.2
[M+K]+ 568.35110 222.2
[M+H-H2O]+ 512.38520 220.5
[M+HCOO]- 574.38614 234.3
[M+CH3COO]- 588.40179 249.5
[M+Na-2H]- 550.36261 226.2
[M]+ 529.38739 222.3
[M]- 529.38849 222.3
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

patents stripe