CID 515895

Bdbm9301

Structural Information

Molecular Formula
C36H52ClN7O6
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]([C@H]4CCOC4)NC5=NC(=C(N=C5Cl)C(=O)OC)N)O
InChI
InChI=1S/C36H52ClN7O6/c1-36(2,3)43-33(46)26-17-22-12-8-9-13-23(22)18-44(26)19-27(45)25(16-21-10-6-5-7-11-21)39-34(47)28(24-14-15-50-20-24)41-32-30(37)40-29(31(38)42-32)35(48)49-4/h5-7,10-11,22-28,45H,8-9,12-20H2,1-4H3,(H,39,47)(H,43,46)(H3,38,41,42)/t22-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKey
LCKITJOWWCXRAD-DCZJRQIWSA-N
Compound name
methyl 5-[[(1S)-2-[[(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]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]amino]-3-amino-6-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.36676 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.37404 257.9
[M+Na]+ 736.35598 250.5
[M-H]- 712.35948 263.4
[M+NH4]+ 731.40058 250.4
[M+K]+ 752.32992 250.4
[M+H-H2O]+ 696.36402 247.4
[M+HCOO]- 758.36496 255.1
[M+CH3COO]- 772.38061 288.9
[M+Na-2H]- 734.34143 265.9
[M]+ 713.36621 270.8
[M]- 713.36731 270.8
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.