CID 504100

Chembl433706

Structural Information

Molecular Formula
C39H48BF3N6O6
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=CC=C7OCC
InChI
InChI=1S/C39H48BF3N6O6/c1-7-30(40-54-31-25-17-24(36(25,3)4)18-38(31,6)55-40)47-32(50)28-19-37(5,48-35(52)46-26-14-9-10-15-29(26)53-8-2)34-45-21-27(33(51)49(28)34)44-20-22-12-11-13-23(16-22)39(41,42)43/h9-16,21,24-25,28,30-31,44H,7-8,17-20H2,1-6H3,(H,47,50)(H2,46,48,52)/t24?,25?,28-,30-,31?,37+,38-/m0/s1
InChIKey
DONYRDMWQYFXOI-FFUIRKMYSA-N
Compound name
(6S,8R)-8-[(2-ethoxyphenyl)carbamoylamino]-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

764.36804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.37532 264.4
[M+Na]+ 787.35726 269.7
[M-H]- 763.36076 263.2
[M+NH4]+ 782.40186 267.3
[M+K]+ 803.33120 266.6
[M+H-H2O]+ 747.36530 251.6
[M+HCOO]- 809.36624 268.3
[M+CH3COO]- 823.38189 271.3
[M+Na-2H]- 785.34271 281.0
[M]+ 764.36749 289.3
[M]- 764.36859 289.3
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.