CID 52946239

Chembl1288449

Structural Information

Molecular Formula
C39H46BFN6O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)CNC(=O)N[C@H]3CCCCC/C=C\[C@@H]4C[C@]4(NC(=O)C5C[C@H](CN5C3=O)OC(=O)N6CC7=C(C6)C(=CC=C7)F)C(=O)NS(=O)(=O)C8CC8)O
InChI
InChI=1S/C39H46BFN6O10S/c41-31-9-6-7-24-19-46(21-29(24)31)38(52)57-27-16-33-34(48)44-39(36(50)45-58(54,55)28-13-14-28)17-26(39)8-4-2-1-3-5-10-32(35(49)47(33)20-27)43-37(51)42-18-23-11-12-25-22-56-40(53)30(25)15-23/h4,6-9,11-12,15,26-28,32-33,53H,1-3,5,10,13-14,16-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/b8-4-/t26-,27-,32+,33?,39-/m1/s1
InChIKey
UBUXMYMOGFLJJJ-LZDKTMHWSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.3073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.31458 253.5
[M+Na]+ 843.29652 263.7
[M-H]- 819.30002 252.6
[M+NH4]+ 838.34112 256.2
[M+K]+ 859.27046 256.0
[M+H-H2O]+ 803.30456 229.0
[M+HCOO]- 865.30550 257.4
[M+CH3COO]- 879.32115 260.3
[M+Na-2H]- 841.28197 261.3
[M]+ 820.30675 270.2
[M]- 820.30785 270.2
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.