CID 504115

Chembl352130

Structural Information

Molecular Formula
C38H46BF3N6O5
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=C7C
InChI
InChI=1S/C38H46BF3N6O5/c1-7-29(39-52-30-25-16-24(35(25,3)4)17-37(30,6)53-39)46-31(49)28-18-36(5,47-34(51)45-26-14-9-8-11-21(26)2)33-44-20-27(32(50)48(28)33)43-19-22-12-10-13-23(15-22)38(40,41)42/h8-15,20,24-25,28-30,43H,7,16-19H2,1-6H3,(H,46,49)(H2,45,47,51)/t24?,25?,28-,29-,30?,36+,37-/m0/s1
InChIKey
WFIWDIHNAAIQHM-WZUQOFSUSA-N
Compound name
(6S,8R)-8-methyl-8-[(2-methylphenyl)carbamoylamino]-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

734.3575 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.36478 259.9
[M+Na]+ 757.34672 265.5
[M-H]- 733.35022 258.9
[M+NH4]+ 752.39132 263.0
[M+K]+ 773.32066 262.6
[M+H-H2O]+ 717.35476 247.2
[M+HCOO]- 779.35570 264.2
[M+CH3COO]- 793.37135 267.2
[M+Na-2H]- 755.33217 276.7
[M]+ 734.35695 285.6
[M]- 734.35805 285.6
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.