CID 504123

Chembl164440

Structural Information

Molecular Formula
C41H46BF3N6O5
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=NC=CC8=CC=CC=C87
InChI
InChI=1S/C41H46BF3N6O5/c1-6-31(42-55-33-28-17-26(38(28,2)3)18-40(33,5)56-42)49-35(53)30-19-39(4,20-32(52)50-34-27-13-8-7-11-24(27)14-15-46-34)37-48-22-29(36(54)51(30)37)47-21-23-10-9-12-25(16-23)41(43,44)45/h7-16,22,26,28,30-31,33,47H,6,17-21H2,1-5H3,(H,49,53)(H,46,50,52)/t26?,28?,30-,31-,33?,39-,40-/m0/s1
InChIKey
NFTNEPNLSGDZGP-XPVGOEDESA-N
Compound name
(6S,8S)-8-[2-(isoquinolin-1-ylamino)-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

770.3575 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.36478 262.6
[M+Na]+ 793.34672 268.6
[M-H]- 769.35022 260.6
[M+NH4]+ 788.39132 265.4
[M+K]+ 809.32066 263.6
[M+H-H2O]+ 753.35476 261.2
[M+HCOO]- 815.35570 266.5
[M+CH3COO]- 829.37135 269.5
[M+Na-2H]- 791.33217 274.7
[M]+ 770.35695 288.3
[M]- 770.35805 288.3
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.