CID 54584324

Chembl1761965

Structural Information

Molecular Formula
C38H44BClN6O10S
SMILES
B1(C2=C(CO1)C=CC=C2NC(=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/C38H44BClN6O10S/c1-6-21-16-38(21,35(49)45-57(52,53)24-11-12-24)44-32(47)28-15-23(56-33-26-14-22(40)10-13-25(26)29(54-5)17-41-33)18-46(28)34(48)31(37(2,3)4)43-36(50)42-27-9-7-8-20-19-55-39(51)30(20)27/h6-10,13-14,17,21,23-24,28,31,51H,1,11-12,15-16,18-19H2,2-5H3,(H,44,47)(H,45,49)(H2,42,43,50)/t21-,23-,28+,31-,38-/m1/s1
InChIKey
UWFHYYFUSLRAIT-HQUINZBVSA-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-7-yl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.26215 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.26943 230.2
[M+Na]+ 845.25137 241.0
[M-H]- 821.25487 233.0
[M+NH4]+ 840.29597 235.3
[M+K]+ 861.22531 234.3
[M+H-H2O]+ 805.25941 212.1
[M+HCOO]- 867.26035 236.9
[M+CH3COO]- 881.27600 240.3
[M+Na-2H]- 843.23682 250.9
[M]+ 822.26160 256.3
[M]- 822.26270 256.3
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.