CID 453680

136522-18-4

Structural Information

Molecular Formula
C36H51N5O6
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)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H51N5O6/c1-36(2,3)40-34(45)30-19-26-16-10-11-17-27(26)21-41(30)22-31(42)28(18-24-12-6-4-7-13-24)38-33(44)29(20-32(37)43)39-35(46)47-23-25-14-8-5-9-15-25/h4-9,12-15,26-31,42H,10-11,16-23H2,1-3H3,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)/t26-,27+,28-,29-,30-,31+/m0/s1
InChIKey
KWJAFFUEDWUZAR-WOVUZPOESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-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]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

649.3839 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.39118 246.2
[M+Na]+ 672.37312 236.7
[M-H]- 648.37662 248.6
[M+NH4]+ 667.41772 241.9
[M+K]+ 688.34706 236.7
[M+H-H2O]+ 632.38116 235.3
[M+HCOO]- 694.38210 251.0
[M+CH3COO]- 708.39775 279.0
[M+Na-2H]- 670.35857 240.6
[M]+ 649.38335 238.6
[M]- 649.38445 238.6
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

patents stripe