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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.