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

literature stripe

Patent stripe

patents stripe