CID 504102

Chembl441490

Structural Information

Molecular Formula
C43H48BF3N6O6
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=C(C=C7)OC8=CC=CC=C8
InChI
InChI=1S/C43H48BF3N6O6/c1-6-34(44-58-35-31-20-27(40(31,2)3)21-42(35,5)59-44)51-36(54)33-22-41(4,52-39(56)50-28-15-17-30(18-16-28)57-29-13-8-7-9-14-29)38-49-24-32(37(55)53(33)38)48-23-25-11-10-12-26(19-25)43(45,46)47/h7-19,24,27,31,33-35,48H,6,20-23H2,1-5H3,(H,51,54)(H2,50,52,56)/t27?,31?,33-,34-,35?,41+,42-/m0/s1
InChIKey
GYRAJFDUKPINBP-YFHXNGTPSA-N
Compound name
(6S,8R)-8-methyl-4-oxo-8-[(4-phenoxyphenyl)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

812.36804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.37532 270.8
[M+Na]+ 835.35726 277.3
[M-H]- 811.36076 270.7
[M+NH4]+ 830.40186 274.4
[M+K]+ 851.33120 273.6
[M+H-H2O]+ 795.36530 257.0
[M+HCOO]- 857.36624 275.3
[M+CH3COO]- 871.38189 278.1
[M+Na-2H]- 833.34271 287.7
[M]+ 812.36749 299.7
[M]- 812.36859 299.7
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.