CID 504120

Chembl167819

Structural Information

Molecular Formula
C38H44BF3N6O7
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[N+](=O)[O-]
InChI
InChI=1S/C38H44BF3N6O7/c1-6-29(39-54-31-24-15-23(35(24,2)3)16-37(31,5)55-39)46-32(50)28-17-36(4,18-30(49)45-25-12-7-8-13-27(25)48(52)53)34-44-20-26(33(51)47(28)34)43-19-21-10-9-11-22(14-21)38(40,41)42/h7-14,20,23-24,28-29,31,43H,6,15-19H2,1-5H3,(H,45,49)(H,46,50)/t23?,24?,28-,29-,31?,36-,37-/m0/s1
InChIKey
BCYXTTGKMIDWAD-PWYIWRSVSA-N
Compound name
(6S,8S)-8-methyl-8-[2-(2-nitroanilino)-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

764.33167 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.33895 254.1
[M+Na]+ 787.32089 259.6
[M-H]- 763.32439 255.3
[M+NH4]+ 782.36549 258.6
[M+K]+ 803.29483 256.8
[M+H-H2O]+ 747.32893 243.2
[M+HCOO]- 809.32987 259.9
[M+CH3COO]- 823.34552 292.5
[M+Na-2H]- 785.30634 278.7
[M]+ 764.33112 291.6
[M]- 764.33222 291.6
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.