CID 54585327

Chembl1762082

Structural Information

Molecular Formula
C38H43BCl2N6O10S
SMILES
B1(C2=CC(=C(C=C2CO1)Cl)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/C38H43BCl2N6O10S/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
IETWLNXIVJNBEF-BWNUVLFESA-N
Compound name
(2S,4R)-1-[(2S)-2-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.22314 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.23042 223.0
[M+Na]+ 879.21236 234.2
[M-H]- 855.21586 226.2
[M+NH4]+ 874.25696 228.3
[M+K]+ 895.18630 227.2
[M+H-H2O]+ 839.22040 205.9
[M+HCOO]- 901.22134 230.1
[M+CH3COO]- 915.23699 233.7
[M+Na-2H]- 877.19781 245.0
[M]+ 856.22259 249.1
[M]- 856.22369 249.1
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.