CID 504092

Chembl354665

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)NCC7=CC=CC=C7
InChI
InChI=1S/C38H46BF3N6O5/c1-6-29(39-52-30-26-16-25(35(26,2)3)17-37(30,5)53-39)46-31(49)28-18-36(4,47-34(51)45-19-22-11-8-7-9-12-22)33-44-21-27(32(50)48(28)33)43-20-23-13-10-14-24(15-23)38(40,41)42/h7-15,21,25-26,28-30,43H,6,16-20H2,1-5H3,(H,46,49)(H2,45,47,51)/t25?,26?,28-,29-,30?,36+,37-/m0/s1
InChIKey
UDGVOLNCHLCAFU-MLSSQTPISA-N
Compound name
(6S,8R)-8-(benzylcarbamoylamino)-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

734.3575 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.36478 259.4
[M+Na]+ 757.34672 264.7
[M-H]- 733.35022 258.0
[M+NH4]+ 752.39132 262.3
[M+K]+ 773.32066 262.2
[M+H-H2O]+ 717.35476 258.7
[M+HCOO]- 779.35570 263.4
[M+CH3COO]- 793.37135 266.5
[M+Na-2H]- 755.33217 275.7
[M]+ 734.35695 284.6
[M]- 734.35805 284.6
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.