CID 52947467

Chembl1288447

Structural Information

Molecular Formula
C38H43BFN5O11S
SMILES
B1(C2=C(CO1)C=CC(=C2)OC(=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/C38H43BFN5O11S/c40-30-9-6-7-22-18-44(20-28(22)30)37(50)56-26-16-32-33(46)42-38(35(48)43-57(52,53)27-13-14-27)17-24(38)8-4-2-1-3-5-10-31(34(47)45(32)19-26)41-36(49)55-25-12-11-23-21-54-39(51)29(23)15-25/h4,6-9,11-12,15,24,26-27,31-32,51H,1-3,5,10,13-14,16-21H2,(H,41,49)(H,42,46)(H,43,48)/b8-4-/t24-,26-,31+,32?,38-/m1/s1
InChIKey
SSSUCETZMHCINJ-ISRXQDCVSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxycarbonylamino]-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

807.2757 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.28298 249.3
[M+Na]+ 830.26492 259.6
[M-H]- 806.26842 248.6
[M+NH4]+ 825.30952 252.1
[M+K]+ 846.23886 251.0
[M+H-H2O]+ 790.27296 225.1
[M+HCOO]- 852.27390 253.3
[M+CH3COO]- 866.28955 256.3
[M+Na-2H]- 828.25037 255.5
[M]+ 807.27515 264.3
[M]- 807.27625 264.3
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.