CID 504091

Chembl351223

Structural Information

Molecular Formula
C37H44BF3N6O5
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=C7
InChI
InChI=1S/C37H44BF3N6O5/c1-6-28(38-51-29-25-16-23(34(25,2)3)17-36(29,5)52-38)45-30(48)27-18-35(4,46-33(50)44-24-13-8-7-9-14-24)32-43-20-26(31(49)47(27)32)42-19-21-11-10-12-22(15-21)37(39,40)41/h7-15,20,23,25,27-29,42H,6,16-19H2,1-5H3,(H,45,48)(H2,44,46,50)/t23?,25?,27-,28-,29?,35+,36-/m0/s1
InChIKey
VVYYKPYCUPTBBT-OFANPTSISA-N
Compound name
(6S,8R)-8-methyl-4-oxo-8-(phenylcarbamoylamino)-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

720.34186 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.34914 256.8
[M+Na]+ 743.33108 262.1
[M-H]- 719.33458 255.5
[M+NH4]+ 738.37568 259.8
[M+K]+ 759.30502 259.8
[M+H-H2O]+ 703.33912 255.1
[M+HCOO]- 765.34006 261.0
[M+CH3COO]- 779.35571 264.1
[M+Na-2H]- 741.31653 273.1
[M]+ 720.34131 282.1
[M]- 720.34241 282.1
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.