CID 475986

[3s-(3r*,4ar*,8ar*,2's*,3'r*)]-2-[2'-hydroxy-3'-phenylthiomethyl-4'-aza-5'-oxo-5'-(1'',2'',3'',4''-tetrahydroquinlin-5''-yl)pentyl]-decahydroisoquinoline-3-n-t-butylcarboxamide

Structural Information

Molecular Formula
C34H48N4O3S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H]([C@@H](CSC3=CC=CC=C3)NC(=O)C4=C5CCCNC5=CC=C4)O
InChI
InChI=1S/C34H48N4O3S/c1-34(2,3)37-33(41)30-19-23-11-7-8-12-24(23)20-38(30)21-31(39)29(22-42-25-13-5-4-6-14-25)36-32(40)27-15-9-17-28-26(27)16-10-18-35-28/h4-6,9,13-15,17,23-24,29-31,35,39H,7-8,10-12,16,18-22H2,1-3H3,(H,36,40)(H,37,41)/t23-,24+,29+,30-,31-/m0/s1
InChIKey
BPXPPKMMSVKWPR-DKOORBGMSA-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]-1,2,3,4-tetrahydroquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.3447 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.35198 232.0
[M+Na]+ 615.33392 225.4
[M-H]- 591.33742 232.3
[M+NH4]+ 610.37852 230.8
[M+K]+ 631.30786 219.8
[M+H-H2O]+ 575.34196 221.7
[M+HCOO]- 637.34290 227.3
[M+CH3COO]- 651.35855 259.8
[M+Na-2H]- 613.31937 229.0
[M]+ 592.34415 222.7
[M]- 592.34525 222.7
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.