CID 504108

Chembl354990

Structural Information

Molecular Formula
C40H48BF3N6O7
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)NC(=O)NC7=CC=C(C=C7)C(=O)OCC
InChI
InChI=1S/C40H48BF3N6O7/c1-7-30(41-56-31-27-17-25(37(27,3)4)18-39(31,6)57-41)48-32(51)29-19-38(5,49-36(54)47-26-14-12-23(13-15-26)34(53)55-8-2)35-46-21-28(33(52)50(29)35)45-20-22-10-9-11-24(16-22)40(42,43)44/h9-16,21,25,27,29-31,45H,7-8,17-20H2,1-6H3,(H,48,51)(H2,47,49,54)/t25?,27?,29-,30-,31?,38+,39-/m0/s1
InChIKey
HBBHABDTVWCOFY-QKQHLIOXSA-N
Compound name
ethyl 4-[[(6S,8R)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6-[[(1R)-1-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]-6,7-dihydropyrrolo[1,2-a]pyrimidin-8-yl]carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.37028 267.2
[M+Na]+ 815.35222 272.0
[M-H]- 791.35572 266.7
[M+NH4]+ 810.39682 270.2
[M+K]+ 831.32616 268.6
[M+H-H2O]+ 775.36026 254.1
[M+HCOO]- 837.36120 271.1
[M+CH3COO]- 851.37685 274.0
[M+Na-2H]- 813.33767 284.4
[M]+ 792.36245 293.4
[M]- 792.36355 293.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.