CID 515897

Bdbm9303

Structural Information

Molecular Formula
C39H52N6O5
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)NC(=O)C5=NC6=CC=CC=C6N=C5)O
InChI
InChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t26-,27+,28-,31-,33-,34+,35-/m0/s1
InChIKey
MGUCDSPLDUZWFB-XXPPFYJHSA-N
Compound name
N-[(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]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.3999 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.40718 248.1
[M+Na]+ 707.38912 238.7
[M-H]- 683.39262 253.1
[M+NH4]+ 702.43372 241.0
[M+K]+ 723.36306 237.5
[M+H-H2O]+ 667.39716 235.9
[M+HCOO]- 729.39810 247.0
[M+CH3COO]- 743.41375 281.6
[M+Na-2H]- 705.37457 243.3
[M]+ 684.39935 239.1
[M]- 684.40045 239.1
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.