CID 454283

145631-07-8

Structural Information

Molecular Formula
C29H45N3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)O
InChI
InChI=1S/C29H45N3O5/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)37-23-13-14-36-19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKey
RWJPHGJNZTXMGR-FBQZJRKBSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

515.33594 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.34322 223.9
[M+Na]+ 538.32516 218.0
[M-H]- 514.32866 228.5
[M+NH4]+ 533.36976 227.1
[M+K]+ 554.29910 216.9
[M+H-H2O]+ 498.33320 214.6
[M+HCOO]- 560.33414 228.9
[M+CH3COO]- 574.34979 246.5
[M+Na-2H]- 536.31061 218.3
[M]+ 515.33539 216.4
[M]- 515.33649 216.4
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.