CID 504209

Chembl15823

Structural Information

Molecular Formula
C43H45BClF3N4O4
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=C(C=C7)C8=CC=CC=C8
InChI
InChI=1S/C43H45BClF3N4O4/c1-5-10-35(44-55-34-23-31-22-33(41(31,2)3)42(34,4)56-44)50-39(53)32-21-29(19-25-15-17-28(18-16-25)27-12-7-6-8-13-27)36-37(45)51-38(40(54)52(32)36)49-24-26-11-9-14-30(20-26)43(46,47)48/h5-9,11-18,20,29,31-35H,1,10,19,21-24H2,2-4H3,(H,49,51)(H,50,53)/t29-,31?,32+,33?,34?,35+,42-/m1/s1
InChIKey
CVUHTTSYWFTKEW-DIDRVCTMSA-N
Compound name
(6S,8R)-1-chloro-4-oxo-8-[(4-phenylphenyl)methyl]-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

784.31744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.32472 285.0
[M+Na]+ 807.30666 285.9
[M-H]- 783.31016 291.6
[M+NH4]+ 802.35126 280.7
[M+K]+ 823.28060 284.4
[M+H-H2O]+ 767.31470 265.6
[M+HCOO]- 829.31564 278.1
[M+CH3COO]- 843.33129 283.8
[M+Na-2H]- 805.29211 277.4
[M]+ 784.31689 296.3
[M]- 784.31799 296.3
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.