CID 54585301

Chembl1761963

Structural Information

Molecular Formula
C38H43BClN5O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)C(=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/C38H43BClN5O10S/c1-6-22-16-38(22,36(49)44-56(51,52)25-10-11-25)43-33(47)29-15-24(55-34-27-14-23(40)9-12-26(27)30(53-5)17-41-34)18-45(29)35(48)31(37(2,3)4)42-32(46)20-7-8-21-19-54-39(50)28(21)13-20/h6-9,12-14,17,22,24-25,29,31,50H,1,10-11,15-16,18-19H2,2-5H3,(H,42,46)(H,43,47)(H,44,49)/t22-,24-,29+,31-,38-/m1/s1
InChIKey
IYBFMHJBILDQHF-MNDPNQTISA-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-benzoxaborole-6-carbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.2512 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.25848 226.4
[M+Na]+ 830.24042 237.6
[M-H]- 806.24392 229.5
[M+NH4]+ 825.28502 231.5
[M+K]+ 846.21436 229.8
[M+H-H2O]+ 790.24846 208.4
[M+HCOO]- 852.24940 233.3
[M+CH3COO]- 866.26505 236.8
[M+Na-2H]- 828.22587 245.6
[M]+ 807.25065 251.7
[M]- 807.25175 251.7
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.