CID 50925458

Chembl1288450

Structural Information

Molecular Formula
C38H43BF2N6O10S
SMILES
B1(C2=CC(=C(C=C2CO1)F)NC(=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/C38H43BF2N6O10S/c40-28-9-6-7-21-17-46(19-26(21)28)37(52)57-24-14-32-33(48)44-38(35(50)45-58(54,55)25-11-12-25)16-23(38)8-4-2-1-3-5-10-30(34(49)47(32)18-24)42-36(51)43-31-15-27-22(13-29(31)41)20-56-39(27)53/h4,6-9,13,15,23-25,30,32,53H,1-3,5,10-12,14,16-20H2,(H,44,48)(H,45,50)(H2,42,43,51)/b8-4-/t23-,24-,30+,32?,38-/m1/s1
InChIKey
GRJZOIRCJCJIFK-CBYMZUJMSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-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

824.2822 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.28948 254.8
[M+Na]+ 847.27142 265.2
[M-H]- 823.27492 254.1
[M+NH4]+ 842.31602 257.7
[M+K]+ 863.24536 257.2
[M+H-H2O]+ 807.27946 230.6
[M+HCOO]- 869.28040 258.8
[M+CH3COO]- 883.29605 261.6
[M+Na-2H]- 845.25687 262.9
[M]+ 824.28165 271.7
[M]- 824.28275 271.7
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.