CID 504112

Chembl349862

Structural Information

Molecular Formula
C43H48BF3N6O5
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=C7C8=CC=CC=C8
InChI
InChI=1S/C43H48BF3N6O5/c1-6-34(44-57-35-30-20-28(40(30,2)3)21-42(35,5)58-44)51-36(54)33-22-41(4,52-39(56)50-31-18-11-10-17-29(31)26-14-8-7-9-15-26)38-49-24-32(37(55)53(33)38)48-23-25-13-12-16-27(19-25)43(45,46)47/h7-19,24,28,30,33-35,48H,6,20-23H2,1-5H3,(H,51,54)(H2,50,52,56)/t28?,30?,33-,34-,35?,41+,42-/m0/s1
InChIKey
DFESQQKTONHBQP-YLPAAJJISA-N
Compound name
(6S,8R)-8-methyl-4-oxo-8-[(2-phenylphenyl)carbamoylamino]-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

796.3731 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.38038 268.8
[M+Na]+ 819.36232 275.6
[M-H]- 795.36582 268.9
[M+NH4]+ 814.40692 272.6
[M+K]+ 835.33626 271.9
[M+H-H2O]+ 779.37036 254.9
[M+HCOO]- 841.37130 273.5
[M+CH3COO]- 855.38695 276.3
[M+Na-2H]- 817.34777 285.9
[M]+ 796.37255 298.5
[M]- 796.37365 298.5
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.