CID 475973

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

Structural Information

Molecular Formula
C32H46N4O3
SMILES
CC1=C(C=CC=C1N)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/C32H46N4O3/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,8-9,13-14,17-20,33H2,1-4H3,(H,34,38)(H,35,39)/t23-,24+,27-,28-,29-/m0/s1
InChIKey
FRRUSIPSQSOHRN-BHBAPUPVSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3S)-3-[(3-amino-2-methylbenzoyl)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
1
Annotation Hits

0
References

0
Patents

534.357 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.36428 230.8
[M+Na]+ 557.34622 226.8
[M-H]- 533.34972 234.7
[M+NH4]+ 552.39082 232.7
[M+K]+ 573.32016 222.8
[M+H-H2O]+ 517.35426 220.1
[M+HCOO]- 579.35520 237.6
[M+CH3COO]- 593.37085 258.1
[M+Na-2H]- 555.33167 225.6
[M]+ 534.35645 222.2
[M]- 534.35755 222.2
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.