CID 54580413

Chembl1762083

Structural Information

Molecular Formula
C40H48BClN6O10S
SMILES
B1(C2=C(C=CC(=C2)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)C(O1)(C)C)O
InChI
InChI=1S/C40H48BClN6O10S/c1-8-21-18-40(21,36(51)47-59(54,55)25-11-12-25)46-33(49)30-17-24(57-34-27-15-22(42)9-13-26(27)31(56-7)19-43-34)20-48(30)35(50)32(38(2,3)4)45-37(52)44-23-10-14-28-29(16-23)41(53)58-39(28,5)6/h8-10,13-16,19,21,24-25,30,32,53H,1,11-12,17-18,20H2,2-7H3,(H,46,49)(H,47,51)(H2,44,45,52)/t21-,24-,30+,32-,40-/m1/s1
InChIKey
KIQSGVDKJCUHPR-PTAKWULSSA-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-3,3-dimethyl-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

850.2934 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.30068 232.8
[M+Na]+ 873.28262 244.2
[M-H]- 849.28612 236.2
[M+NH4]+ 868.32722 238.1
[M+K]+ 889.25656 235.6
[M+H-H2O]+ 833.29066 214.8
[M+HCOO]- 895.29160 239.7
[M+CH3COO]- 909.30725 243.1
[M+Na-2H]- 871.26807 254.4
[M]+ 850.29285 259.4
[M]- 850.29395 259.4
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.