CID 504096

Chembl435453

Structural Information

Molecular Formula
C37H43BF3N7O7
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=CC=C7[N+](=O)[O-]
InChI
InChI=1S/C37H43BF3N7O7/c1-6-28(38-54-29-23-15-22(34(23,2)3)16-36(29,5)55-38)45-30(49)27-17-35(4,46-33(51)44-24-12-7-8-13-26(24)48(52)53)32-43-19-25(31(50)47(27)32)42-18-20-10-9-11-21(14-20)37(39,40)41/h7-14,19,22-23,27-29,42H,6,15-18H2,1-5H3,(H,45,49)(H2,44,46,51)/t22?,23?,27-,28-,29?,35+,36-/m0/s1
InChIKey
YWCHJVLZZQLKRD-GZWSCSFWSA-N
Compound name
(6S,8R)-8-methyl-8-[(2-nitrophenyl)carbamoylamino]-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

765.3269 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.33418 254.5
[M+Na]+ 788.31612 259.5
[M-H]- 764.31962 255.3
[M+NH4]+ 783.36072 258.9
[M+K]+ 804.29006 258.2
[M+H-H2O]+ 748.32416 243.4
[M+HCOO]- 810.32510 260.1
[M+CH3COO]- 824.34075 294.2
[M+Na-2H]- 786.30157 280.7
[M]+ 765.32635 292.9
[M]- 765.32745 292.9
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.