CID 54582392

Chembl1761964

Structural Information

Molecular Formula
C39H46BClN6O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)CNC(=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/C39H46BClN6O10S/c1-6-23-16-39(23,36(50)46-58(53,54)26-10-11-26)45-33(48)30-15-25(57-34-28-14-24(41)9-12-27(28)31(55-5)18-42-34)19-47(30)35(49)32(38(2,3)4)44-37(51)43-17-21-7-8-22-20-56-40(52)29(22)13-21/h6-9,12-14,18,23,25-26,30,32,52H,1,10-11,15-17,19-20H2,2-5H3,(H,45,48)(H,46,50)(H2,43,44,51)/t23-,25-,30+,32-,39-/m1/s1
InChIKey
GIKNXXHWKXGUOI-UUOLFNJTSA-N
Compound name
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.2778 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.28508 232.6
[M+Na]+ 859.26702 243.4
[M-H]- 835.27052 235.4
[M+NH4]+ 854.31162 237.6
[M+K]+ 875.24096 236.6
[M+H-H2O]+ 819.27506 214.4
[M+HCOO]- 881.27600 239.2
[M+CH3COO]- 895.29165 242.6
[M+Na-2H]- 857.25247 253.3
[M]+ 836.27725 258.7
[M]- 836.27835 258.7
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.