CID 54581371

Chembl1761967

Structural Information

Molecular Formula
C38H43BClFN6O10S
SMILES
B1(C2=CC(=C(C=C2CO1)F)NC(=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/C38H43BClFN6O10S/c1-6-20-15-38(20,35(50)46-58(53,54)23-8-9-23)45-32(48)29-13-22(57-33-25-12-21(40)7-10-24(25)30(55-5)16-42-33)17-47(29)34(49)31(37(2,3)4)44-36(51)43-28-14-26-19(11-27(28)41)18-56-39(26)52/h6-7,10-12,14,16,20,22-23,29,31,52H,1,8-9,13,15,17-18H2,2-5H3,(H,45,48)(H,46,50)(H2,43,44,51)/t20-,22-,29+,31-,38-/m1/s1
InChIKey
FDSGCCQKLXOCDQ-BWNUVLFESA-N
Compound name
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2527 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.25998 234.0
[M+Na]+ 863.24192 245.0
[M-H]- 839.24542 237.0
[M+NH4]+ 858.28652 239.2
[M+K]+ 879.21586 237.9
[M+H-H2O]+ 823.24996 216.1
[M+HCOO]- 885.25090 240.7
[M+CH3COO]- 899.26655 244.1
[M+Na-2H]- 861.22737 255.0
[M]+ 840.25215 260.3
[M]- 840.25325 260.3
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.