CID 71591240

(7-chloro-4-methoxy-1-isoquinolyl)oxy-n-cyclopropylsulfonyl-[[2-[(1-hydroxy-3h-2,1-benzoxaborol-6-yl)amino]acetyl]amino]-dioxo-[?]carboxamide

Structural Information

Molecular Formula
C40H46BClN6O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)NCC(=O)N[C@@H]3CCCCC/C=C\[C@@H]4C[C@]4(NC(=O)[C@@H]5C[C@H](CN5C3=O)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(=O)NS(=O)(=O)C8CC8)O
InChI
InChI=1S/C40H46BClN6O10S/c1-56-34-19-44-37(30-15-25(42)10-14-29(30)34)58-27-17-33-36(50)46-40(39(52)47-59(54,55)28-12-13-28)18-24(40)7-5-3-2-4-6-8-32(38(51)48(33)21-27)45-35(49)20-43-26-11-9-23-22-57-41(53)31(23)16-26/h5,7,9-11,14-16,19,24,27-28,32-33,43,53H,2-4,6,8,12-13,17-18,20-22H2,1H3,(H,45,49)(H,46,50)(H,47,52)/b7-5-/t24-,27-,32-,33+,40-/m1/s1
InChIKey
FQKZMZADOYAWOP-RIYVCOOJSA-N
Compound name
(1S,4R,6S,7Z,14R,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-14-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.2778 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.28508 245.1
[M+Na]+ 871.26702 256.4
[M-H]- 847.27052 243.5
[M+NH4]+ 866.31162 248.1
[M+K]+ 887.24096 245.1
[M+H-H2O]+ 831.27506 221.6
[M+HCOO]- 893.27600 249.5
[M+CH3COO]- 907.29165 252.6
[M+Na-2H]- 869.25247 256.7
[M]+ 848.27725 263.5
[M]- 848.27835 263.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.