CID 475992

6-methyl-1,2,3,4-tetrahydro-quinoline-5-carboxylic acid [(1s,2s)-3-((3s,4as,8as)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-1-phenylsulfanylmethyl-propyl]-amide

Structural Information

Molecular Formula
C35H50N4O3S
SMILES
CC1=C(C2=C(C=C1)NCCC2)C(=O)N[C@H](CSC3=CC=CC=C3)[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H50N4O3S/c1-23-16-17-28-27(15-10-18-36-28)32(23)34(42)37-29(22-43-26-13-6-5-7-14-26)31(40)21-39-20-25-12-9-8-11-24(25)19-30(39)33(41)38-35(2,3)4/h5-7,13-14,16-17,24-25,29-31,36,40H,8-12,15,18-22H2,1-4H3,(H,37,42)(H,38,41)/t24-,25+,29+,30-,31-/m0/s1
InChIKey
OZHHNQXLKWEGAU-CQNMNNMESA-N
Compound name
N-[(2S,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-6-methyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.36035 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.36763 237.4
[M+Na]+ 629.34957 231.2
[M-H]- 605.35307 237.8
[M+NH4]+ 624.39417 235.9
[M+K]+ 645.32351 225.5
[M+H-H2O]+ 589.35761 227.1
[M+HCOO]- 651.35855 232.2
[M+CH3COO]- 665.37420 264.0
[M+Na-2H]- 627.33502 233.2
[M]+ 606.35980 228.8
[M]- 606.36090 228.8
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.