CID 470854

(2s)-n-((1s,2r)-3-{2-[n-(tert-butyl)carbamoyl]phenyl}-2-hydroxy-1-benzylpropyl)-3-carbamoyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)propanamide

Structural Information

Molecular Formula
C34H42N4O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)N3CCC4=CC=CC=C4C3)O
InChI
InChI=1S/C34H42N4O4/c1-34(2,3)37-32(41)27-16-10-9-14-25(27)20-30(39)28(19-23-11-5-4-6-12-23)36-33(42)29(21-31(35)40)38-18-17-24-13-7-8-15-26(24)22-38/h4-16,28-30,39H,17-22H2,1-3H3,(H2,35,40)(H,36,42)(H,37,41)/t28-,29-,30+/m0/s1
InChIKey
FITZQRYQYNHVKT-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.3206 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.32788 236.0
[M+Na]+ 593.30982 231.3
[M-H]- 569.31332 240.1
[M+NH4]+ 588.35442 235.5
[M+K]+ 609.28376 228.2
[M+H-H2O]+ 553.31786 224.7
[M+HCOO]- 615.31880 244.8
[M+CH3COO]- 629.33445 263.0
[M+Na-2H]- 591.29527 232.4
[M]+ 570.32005 230.8
[M]- 570.32115 230.8
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.