CID 475991

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

Structural Information

Molecular Formula
C34H48N4O3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C5CCCNC5=CC=C4)O
InChI
InChI=1S/C34H48N4O3/c1-34(2,3)37-33(41)30-20-24-13-7-8-14-25(24)21-38(30)22-31(39)29(19-23-11-5-4-6-12-23)36-32(40)27-15-9-17-28-26(27)16-10-18-35-28/h4-6,9,11-12,15,17,24-25,29-31,35,39H,7-8,10,13-14,16,18-22H2,1-3H3,(H,36,40)(H,37,41)/t24-,25+,29-,30-,31-/m0/s1
InChIKey
ZXZGNHQYWYYERP-FFQZGMFESA-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-phenylbutan-2-yl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.37988 231.8
[M+Na]+ 583.36182 225.3
[M-H]- 559.36532 232.8
[M+NH4]+ 578.40642 231.1
[M+K]+ 599.33576 219.8
[M+H-H2O]+ 543.36986 220.0
[M+HCOO]- 605.37080 231.3
[M+CH3COO]- 619.38645 256.8
[M+Na-2H]- 581.34727 228.0
[M]+ 560.37205 219.5
[M]- 560.37315 219.5
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.