CID 504228

Chembl278710

Structural Information

Molecular Formula
C43H47BClF3N4O4
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)CCCC7=CC=CC8=CC=CC=C87
InChI
InChI=1S/C43H47BClF3N4O4/c1-5-11-35(44-55-34-23-30-22-33(41(30,2)3)42(34,4)56-44)50-39(53)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(45)51-38(40(54)52(32)36)49-24-25-12-8-18-29(20-25)43(46,47)48/h5-9,12-15,18-20,28,30,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,49,51)(H,50,53)/t28-,30?,32+,33?,34?,35+,42-/m1/s1
InChIKey
OALVVHKXSUWDOB-OPSSZQJISA-N
Compound name
(6S,8R)-1-chloro-8-(3-naphthalen-1-ylpropyl)-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

786.33307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.34035 287.4
[M+Na]+ 809.32229 287.9
[M-H]- 785.32579 291.5
[M+NH4]+ 804.36689 284.0
[M+K]+ 825.29623 285.9
[M+H-H2O]+ 769.33033 268.3
[M+HCOO]- 831.33127 278.7
[M+CH3COO]- 845.34692 285.5
[M+Na-2H]- 807.30774 279.9
[M]+ 786.33252 299.3
[M]- 786.33362 299.3
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.