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

125
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 200.8
[M+Na]+ 424.29345 198.7
[M-H]- 400.29695 202.1
[M+NH4]+ 419.33805 209.0
[M+K]+ 440.26739 194.7
[M+H-H2O]+ 384.30149 191.9
[M+HCOO]- 446.30243 208.8
[M+CH3COO]- 460.31808 228.7
[M+Na-2H]- 422.27890 197.9
[M]+ 401.30368 191.8
[M]- 401.30478 191.8
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.