CID 468568

Chembl306640

Structural Information

Molecular Formula
C36H45N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C2(CCN(CC2)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C36H45N3O5/c1-35(2,3)44-34(42)37-31(23-26-14-8-5-9-15-26)36(43)18-20-39(21-19-36)29(22-25-12-6-4-7-13-25)33(41)38-32-28-17-11-10-16-27(28)24-30(32)40/h4-17,29-32,40,43H,18-24H2,1-3H3,(H,37,42)(H,38,41)/t29-,30+,31-,32-/m0/s1
InChIKey
BANXBIPCXMRHJA-RACKDBBVSA-N
Compound name
tert-butyl N-[(1S)-1-[4-hydroxy-1-[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidin-4-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

599.33594 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.34322 242.0
[M+Na]+ 622.32516 237.9
[M-H]- 598.32866 248.6
[M+NH4]+ 617.36976 243.9
[M+K]+ 638.29910 234.5
[M+H-H2O]+ 582.33320 231.3
[M+HCOO]- 644.33414 249.2
[M+CH3COO]- 658.34979 259.6
[M+Na-2H]- 620.31061 238.1
[M]+ 599.33539 236.7
[M]- 599.33649 236.7
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