CID 475965

(3s,4as,8as)-n-tert-butyl-2-[(2r,3s)-3-[(3-fluoro-2-methyl-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C32H44FN3O3
SMILES
CC1=C(C=CC=C1F)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H44FN3O3/c1-21-25(15-10-16-26(21)33)30(38)34-27(17-22-11-6-5-7-12-22)29(37)20-36-19-24-14-9-8-13-23(24)18-28(36)31(39)35-32(2,3)4/h5-7,10-12,15-16,23-24,27-29,37H,8-9,13-14,17-20H2,1-4H3,(H,34,38)(H,35,39)/t23-,24+,27-,28-,29+/m0/s1
InChIKey
AAJDZAXJANGIDQ-BTEQVPEFSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.3367 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.34398 232.4
[M+Na]+ 560.32592 229.2
[M-H]- 536.32942 235.4
[M+NH4]+ 555.37052 234.6
[M+K]+ 576.29986 224.5
[M+H-H2O]+ 520.33396 220.6
[M+HCOO]- 582.33490 237.6
[M+CH3COO]- 596.35055 255.6
[M+Na-2H]- 558.31137 226.4
[M]+ 537.33615 224.1
[M]- 537.33725 224.1
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.