CID 504121

Chembl355383

Structural Information

Molecular Formula
C39H47BF3N5O5S
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=C7)SC
InChI
InChI=1S/C39H47BF3N5O5S/c1-7-30(40-52-32-27-15-24(36(27,2)3)17-38(32,5)53-40)47-33(50)29-18-37(4,19-31(49)46-25-12-9-13-26(16-25)54-6)35-45-21-28(34(51)48(29)35)44-20-22-10-8-11-23(14-22)39(41,42)43/h8-14,16,21,24,27,29-30,32,44H,7,15,17-20H2,1-6H3,(H,46,49)(H,47,50)/t24?,27?,29-,30-,32?,37-,38-/m0/s1
InChIKey
JCLFCTBEKRZHEA-YADNCKNDSA-N
Compound name
(6S,8S)-8-methyl-8-[2-(3-methylsulfanylanilino)-2-oxoethyl]-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

765.3343 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.34158 279.5
[M+Na]+ 788.32352 277.3
[M-H]- 764.32702 281.8
[M+NH4]+ 783.36812 277.0
[M+K]+ 804.29746 280.2
[M+H-H2O]+ 748.33156 263.7
[M+HCOO]- 810.33250 272.5
[M+CH3COO]- 824.34815 277.7
[M+Na-2H]- 786.30897 275.1
[M]+ 765.33375 293.0
[M]- 765.33485 293.0
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.