CID 475985

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

Structural Information

Molecular Formula
C34H44N4O3S
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=C5C=CC=NC5=CC=C4)O
InChI
InChI=1S/C34H44N4O3S/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/h4-6,9-10,13-18,23-24,29-31,39H,7-8,11-12,19-22H2,1-3H3,(H,36,40)(H,37,41)/t23-,24+,29+,30-,31-/m0/s1
InChIKey
NKQNQKANWJATOR-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]quinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.3134 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.32068 233.9
[M+Na]+ 611.30262 229.6
[M-H]- 587.30612 236.5
[M+NH4]+ 606.34722 233.6
[M+K]+ 627.27656 224.2
[M+H-H2O]+ 571.31066 222.8
[M+HCOO]- 633.31160 233.3
[M+CH3COO]- 647.32725 260.8
[M+Na-2H]- 609.28807 232.6
[M]+ 588.31285 228.7
[M]- 588.31395 228.7
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.