CID 504206

Chembl277953

Structural Information

Molecular Formula
C38H43BClF3N4O4
SMILES
B1(OC2CC3CC([C@]2(O1)C)C3(C)C)[C@H](CC=C)NC(=O)[C@@H]4C[C@H](C5=C(N=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)Cl)CC7=CC=CC(=C7)C
InChI
InChI=1S/C38H43BClF3N4O4/c1-6-9-30(39-50-29-19-26-18-28(36(26,3)4)37(29,5)51-39)45-34(48)27-17-24(15-22-11-7-10-21(2)14-22)31-32(40)46-33(35(49)47(27)31)44-20-23-12-8-13-25(16-23)38(41,42)43/h6-8,10-14,16,24,26-30H,1,9,15,17-20H2,2-5H3,(H,44,46)(H,45,48)/t24-,26?,27+,28?,29?,30+,37-/m1/s1
InChIKey
BKGRIAVVCLQPFV-YARJPTBISA-N
Compound name
(6S,8R)-1-chloro-8-[(3-methylphenyl)methyl]-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[(1R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]but-3-enyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.3018 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.30908 277.5
[M+Na]+ 745.29102 279.6
[M-H]- 721.29452 281.9
[M+NH4]+ 740.33562 276.4
[M+K]+ 761.26496 277.9
[M+H-H2O]+ 705.29906 260.7
[M+HCOO]- 767.30000 271.0
[M+CH3COO]- 781.31565 277.4
[M+Na-2H]- 743.27647 270.4
[M]+ 722.30125 290.0
[M]- 722.30235 290.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.