CID 504212

Chembl276280

Structural Information

Molecular Formula
C42H47BClF3N4O4
SMILES
B1(OC2CC3CC([C@]2(O1)C)C3(C)C)[C@H](CC)NC(=O)[C@@H]4C[C@H](C5=C(N=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)Cl)CCCC7=CC8=CC=CC=C8C=C7
InChI
InChI=1S/C42H47BClF3N4O4/c1-5-34(43-54-33-22-30-21-32(40(30,2)3)41(33,4)55-43)49-38(52)31-20-28(14-8-10-24-16-17-26-12-6-7-13-27(26)18-24)35-36(44)50-37(39(53)51(31)35)48-23-25-11-9-15-29(19-25)42(45,46)47/h6-7,9,11-13,15-19,28,30-34H,5,8,10,14,20-23H2,1-4H3,(H,48,50)(H,49,52)/t28-,30?,31+,32?,33?,34+,41-/m1/s1
InChIKey
ULSHAQNGNKYAIK-UOAQHXDISA-N
Compound name
(6S,8R)-1-chloro-8-(3-naphthalen-2-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]propyl]-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

774.33307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.34035 283.8
[M+Na]+ 797.32229 284.5
[M-H]- 773.32579 288.1
[M+NH4]+ 792.36689 281.0
[M+K]+ 813.29623 283.2
[M+H-H2O]+ 757.33033 264.8
[M+HCOO]- 819.33127 275.3
[M+CH3COO]- 833.34692 282.3
[M+Na-2H]- 795.30774 276.8
[M]+ 774.33252 296.1
[M]- 774.33362 296.1
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.