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

1
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

patents stripe