CID 475983

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

Structural Information

Molecular Formula
C32H45N3O3S
SMILES
CC1=CC=CC=C1C(=O)N[C@H](CSC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H45N3O3S/c1-22-12-8-11-17-26(22)30(37)33-27(21-39-25-15-6-5-7-16-25)29(36)20-35-19-24-14-10-9-13-23(24)18-28(35)31(38)34-32(2,3)4/h5-8,11-12,15-17,23-24,27-29,36H,9-10,13-14,18-21H2,1-4H3,(H,33,37)(H,34,38)/t23-,24+,27+,28-,29-/m0/s1
InChIKey
DJAWEMPHXNFSIZ-UPUKVBQESA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-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

551.3182 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.32548 230.7
[M+Na]+ 574.30742 226.4
[M-H]- 550.31092 234.2
[M+NH4]+ 569.35202 232.8
[M+K]+ 590.28136 221.5
[M+H-H2O]+ 534.31546 220.6
[M+HCOO]- 596.31640 232.4
[M+CH3COO]- 610.33205 254.8
[M+Na-2H]- 572.29287 226.2
[M]+ 551.31765 225.7
[M]- 551.31875 225.7
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.