CID 54585300

Chembl1761961

Structural Information

Molecular Formula
C38H43BClN5O11S
SMILES
B1(C2=C(CO1)C=CC(=C2)OC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(C)(C)C)O
InChI
InChI=1S/C38H43BClN5O11S/c1-6-21-16-38(21,35(48)44-57(51,52)25-10-11-25)43-32(46)29-15-24(55-33-27-13-22(40)8-12-26(27)30(53-5)17-41-33)18-45(29)34(47)31(37(2,3)4)42-36(49)56-23-9-7-20-19-54-39(50)28(20)14-23/h6-9,12-14,17,21,24-25,29,31,50H,1,10-11,15-16,18-19H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)/t21-,24-,29+,31-,38-/m1/s1
InChIKey
UUJIFCXNSUVJDY-JIXFGSTMSA-N
Compound name
(1-hydroxy-3H-2,1-benzoxaborol-6-yl) N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

823.24615 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.25343 227.8
[M+Na]+ 846.23537 238.7
[M-H]- 822.23887 230.8
[M+NH4]+ 841.27997 232.8
[M+K]+ 862.20931 230.9
[M+H-H2O]+ 806.24341 209.8
[M+HCOO]- 868.24435 234.5
[M+CH3COO]- 882.26000 238.0
[M+Na-2H]- 844.22082 246.8
[M]+ 823.24560 252.2
[M]- 823.24670 252.2
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.