CID 454282

142580-65-2

Structural Information

Molecular Formula
C29H47N3O4
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)OC(C)(C)C)O
InChI
InChI=1S/C29H47N3O4/c1-28(2,3)31-26(34)24-17-21-14-10-11-15-22(21)18-32(24)19-25(33)23(16-20-12-8-7-9-13-20)30-27(35)36-29(4,5)6/h7-9,12-13,21-25,33H,10-11,14-19H2,1-6H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25+/m0/s1
InChIKey
LYMBPRXTWAXSBF-VMAPGKTHSA-N
Compound name
tert-butyl 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

4
References

0
Patents

501.35666 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.36394 223.4
[M+Na]+ 524.34588 219.1
[M-H]- 500.34938 224.5
[M+NH4]+ 519.39048 227.6
[M+K]+ 540.31982 217.2
[M+H-H2O]+ 484.35392 214.7
[M+HCOO]- 546.35486 228.4
[M+CH3COO]- 560.37051 247.0
[M+Na-2H]- 522.33133 220.3
[M]+ 501.35611 218.0
[M]- 501.35721 218.0
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.