CID 504119

Chembl355235

Structural Information

Molecular Formula
C39H47BF3N5O6
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)CC(=O)NC7=CC=CC=C7OC
InChI
InChI=1S/C39H47BF3N5O6/c1-7-30(40-53-32-25-16-24(36(25,2)3)17-38(32,5)54-40)47-33(50)28-18-37(4,19-31(49)46-26-13-8-9-14-29(26)52-6)35-45-21-27(34(51)48(28)35)44-20-22-11-10-12-23(15-22)39(41,42)43/h8-15,21,24-25,28,30,32,44H,7,16-20H2,1-6H3,(H,46,49)(H,47,50)/t24?,25?,28-,30-,32?,37-,38-/m0/s1
InChIKey
SXNWZJOQMSPCGW-AGEYNLQQSA-N
Compound name
(6S,8S)-8-[2-(2-methoxyanilino)-2-oxoethyl]-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

749.3572 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.36448 281.8
[M+Na]+ 772.34642 267.4
[M-H]- 748.34992 285.6
[M+NH4]+ 767.39102 279.4
[M+K]+ 788.32036 283.2
[M+H-H2O]+ 732.35446 264.7
[M+HCOO]- 794.35540 265.8
[M+CH3COO]- 808.37105 296.9
[M+Na-2H]- 770.33187 276.6
[M]+ 749.35665 285.4
[M]- 749.35775 285.4
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.