CID 9865804

136522-17-3

Structural Information

Molecular Formula
C24H39N3O2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1
InChIKey
YJRJYYPXNAHNMD-LILSUDLASA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

401.30423 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.31151 201.1
[M+Na]+ 424.29345 206.9
[M+NH4]+ 419.33805 206.6
[M+K]+ 440.26739 202.3
[M-H]- 400.29695 203.5
[M+Na-2H]- 422.27890 202.7
[M]+ 401.30368 202.1
[M]- 401.30478 202.1
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