CID 504116

Chembl166087

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)NC(=O)NC7=CC=CC8=CC=CC=C87
InChI
InChI=1S/C41H46BF3N6O5/c1-6-32(42-55-33-28-18-26(38(28,2)3)19-40(33,5)56-42)49-34(52)31-20-39(4,50-37(54)48-29-16-10-13-24-12-7-8-15-27(24)29)36-47-22-30(35(53)51(31)36)46-21-23-11-9-14-25(17-23)41(43,44)45/h7-17,22,26,28,31-33,46H,6,18-21H2,1-5H3,(H,49,52)(H2,48,50,54)/t26?,28?,31-,32-,33?,39+,40-/m0/s1
InChIKey
ZZNODCOQBQCYOO-MQIKNHNJSA-N
Compound name
(6S,8R)-8-methyl-8-(naphthalen-1-ylcarbamoylamino)-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 267.3
[M+Na]+ 793.34672 273.3
[M-H]- 769.35022 266.5
[M+NH4]+ 788.39132 270.7
[M+K]+ 809.32066 270.6
[M+H-H2O]+ 753.35476 254.5
[M+HCOO]- 815.35570 271.6
[M+CH3COO]- 829.37135 274.5
[M+Na-2H]- 791.33217 283.2
[M]+ 770.35695 295.1
[M]- 770.35805 295.1
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.