CID 504125

Chembl348722

Structural Information

Molecular Formula
C40H48BF3N6O6
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)NC
InChI
InChI=1S/C40H48BF3N6O6/c1-7-30(41-55-32-26-16-24(37(26,2)3)17-39(32,5)56-41)49-34(53)29-18-38(4,19-31(51)48-27-14-9-8-13-25(27)33(52)45-6)36-47-21-28(35(54)50(29)36)46-20-22-11-10-12-23(15-22)40(42,43)44/h8-15,21,24,26,29-30,32,46H,7,16-20H2,1-6H3,(H,45,52)(H,48,51)(H,49,53)/t24?,26?,29-,30-,32?,38-,39-/m0/s1
InChIKey
UGGHAGBYYAEHCI-KQGVQOGSSA-N
Compound name
(6S,8S)-8-methyl-8-[2-[2-(methylcarbamoyl)anilino]-2-oxoethyl]-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

776.36804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.37532 265.4
[M+Na]+ 799.35726 270.5
[M-H]- 775.36076 265.1
[M+NH4]+ 794.40186 268.5
[M+K]+ 815.33120 267.1
[M+H-H2O]+ 759.36530 252.3
[M+HCOO]- 821.36624 269.5
[M+CH3COO]- 835.38189 272.5
[M+Na-2H]- 797.34271 282.9
[M]+ 776.36749 292.5
[M]- 776.36859 292.5
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.