CID 462756

2-(hydroxyethyl)isoquin-3-conh2, cbz-phe deriv.

Structural Information

Molecular Formula
C32H45N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1[C@@H]2CCCC[C@@H]2CCN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C32H45N3O4/c1-32(2,3)34-30(37)29-26-17-11-10-16-25(26)18-19-35(29)21-28(36)27(20-23-12-6-4-7-13-23)33-31(38)39-22-24-14-8-5-9-15-24/h4-9,12-15,25-29,36H,10-11,16-22H2,1-3H3,(H,33,38)(H,34,37)/t25-,26-,27+,28-,29+/m1/s1
InChIKey
RLDRZPLAVJRXAI-RQKPWJHBSA-N
Compound name
benzyl N-[(2S,3R)-4-[(1S,4aR,8aR)-1-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.341 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.34828 229.5
[M+Na]+ 558.33022 224.3
[M-H]- 534.33372 233.2
[M+NH4]+ 553.37482 231.2
[M+K]+ 574.30416 220.7
[M+H-H2O]+ 518.33826 218.2
[M+HCOO]- 580.33920 236.1
[M+CH3COO]- 594.35485 251.9
[M+Na-2H]- 556.31567 226.1
[M]+ 535.34045 222.7
[M]- 535.34155 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

literature stripe

Patent stripe

No patent data available for this compound.