CID 52942620

Chembl1288446

Structural Information

Molecular Formula
C38H44BFN6O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)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/C38H44BFN6O10S/c40-30-9-6-7-22-18-45(20-28(22)30)37(51)56-26-16-32-33(47)43-38(35(49)44-57(53,54)27-13-14-27)17-24(38)8-4-2-1-3-5-10-31(34(48)46(32)19-26)42-36(50)41-25-12-11-23-21-55-39(52)29(23)15-25/h4,6-9,11-12,15,24,26-27,31-32,52H,1-3,5,10,13-14,16-21H2,(H,43,47)(H,44,49)(H2,41,42,50)/b8-4-/t24-,26-,31+,32?,38-/m1/s1
InChIKey
CQHYVUZIJQEEMV-ISRXQDCVSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(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

806.2917 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.29898 251.2
[M+Na]+ 829.28092 261.4
[M-H]- 805.28442 250.3
[M+NH4]+ 824.32552 254.0
[M+K]+ 845.25486 253.8
[M+H-H2O]+ 789.28896 226.8
[M+HCOO]- 851.28990 255.2
[M+CH3COO]- 865.30555 258.1
[M+Na-2H]- 827.26637 259.0
[M]+ 806.29115 267.9
[M]- 806.29225 267.9
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.