CID 476005

[2r'-(2r'*,3's*)]-n-t-butyl-2-[2'-hydroxy-3'-phenylmethyl-4'-aza-5'-oxo-5'-(1'',2'',3'',4''-tetrahydroisoquinolin-5''-yl)pentyl]benzamide

Structural Information

Molecular Formula
C31H37N3O3
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC4=C3CCNC4)O
InChI
InChI=1S/C31H37N3O3/c1-31(2,3)34-30(37)25-14-8-7-12-22(25)19-28(35)27(18-21-10-5-4-6-11-21)33-29(36)26-15-9-13-23-20-32-17-16-24(23)26/h4-15,27-28,32,35H,16-20H2,1-3H3,(H,33,36)(H,34,37)/t27-,28-/m1/s1
InChIKey
SMQNXYCNGMKUNA-VSGBNLITSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.28348 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.29076 221.1
[M+Na]+ 522.27270 219.0
[M-H]- 498.27620 225.0
[M+NH4]+ 517.31730 223.9
[M+K]+ 538.24664 213.5
[M+H-H2O]+ 482.28074 210.3
[M+HCOO]- 544.28168 230.6
[M+CH3COO]- 558.29733 244.2
[M+Na-2H]- 520.25815 220.3
[M]+ 499.28293 215.1
[M]- 499.28403 215.1
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.