CID 504126

Chembl350398

Structural Information

Molecular Formula
C41H50BF3N6O6
SMILES
B1(OC2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)CC(=O)NC7=CC=CC=C7C(=O)N(C)C
InChI
InChI=1S/C41H50BF3N6O6/c1-8-31(42-56-33-27-17-25(38(27,2)3)18-40(33,5)57-42)49-34(53)30-19-39(4,20-32(52)48-28-15-10-9-14-26(28)35(54)50(6)7)37-47-22-29(36(55)51(30)37)46-21-23-12-11-13-24(16-23)41(43,44)45/h9-16,22,25,27,30-31,33,46H,8,17-21H2,1-7H3,(H,48,52)(H,49,53)/t25?,27?,30-,31-,33?,39-,40-/m0/s1
InChIKey
OTQKHUHBVWYPAO-DZOXELBZSA-N
Compound name
(6S,8S)-8-[2-[2-(dimethylcarbamoyl)anilino]-2-oxoethyl]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[(1R)-1-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.3837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.39098 268.2
[M+Na]+ 813.37292 273.3
[M-H]- 789.37642 268.8
[M+NH4]+ 808.41752 271.6
[M+K]+ 829.34686 268.9
[M+H-H2O]+ 773.38096 255.0
[M+HCOO]- 835.38190 272.5
[M+CH3COO]- 849.39755 275.4
[M+Na-2H]- 811.35837 286.5
[M]+ 790.38315 297.5
[M]- 790.38425 297.5
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.