CID 54580414

Chembl1762084

Structural Information

Molecular Formula
C37H43BClN5O9S
SMILES
B1(C2=C(CO1)C=CC(=C2)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/C37H43BClN5O9S/c1-6-21-16-37(21,35(47)43-54(49,50)25-10-11-25)42-32(45)29-15-24(53-33-27-13-22(39)8-12-26(27)30(51-5)17-40-33)18-44(29)34(46)31(36(2,3)4)41-23-9-7-20-19-52-38(48)28(20)14-23/h6-9,12-14,17,21,24-25,29,31,41,48H,1,10-11,15-16,18-19H2,2-5H3,(H,42,45)(H,43,47)/t21-,24-,29+,31-,37-/m1/s1
InChIKey
AZZXZDGTQMMJCP-LUDDSFFPSA-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)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.2563 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.26358 224.4
[M+Na]+ 802.24552 236.2
[M-H]- 778.24902 226.8
[M+NH4]+ 797.29012 229.5
[M+K]+ 818.21946 228.5
[M+H-H2O]+ 762.25356 206.7
[M+HCOO]- 824.25450 231.3
[M+CH3COO]- 838.27015 286.2
[M+Na-2H]- 800.23097 243.0
[M]+ 779.25575 248.7
[M]- 779.25685 248.7
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.