CID 71590880

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

Structural Information

Molecular Formula
C39H44BClN6O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)NC(=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/C39H44BClN6O10S/c1-55-33-19-42-35(29-15-24(41)10-14-28(29)33)57-26-17-32-34(48)45-39(37(50)46-58(53,54)27-12-13-27)18-23(39)7-5-3-2-4-6-8-31(36(49)47(32)20-26)44-38(51)43-25-11-9-22-21-56-40(52)30(22)16-25/h5,7,9-11,14-16,19,23,26-27,31-32,52H,2-4,6,8,12-13,17-18,20-21H2,1H3,(H,45,48)(H,46,50)(H2,43,44,51)/b7-5-/t23-,26-,31-,32+,39-/m1/s1
InChIKey
AQIFPOGBLIQKRR-NUEGCVBMSA-N
Compound name
(1S,4R,6S,7Z,14R,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-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

834.26215 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.26943 242.7
[M+Na]+ 857.25137 254.0
[M-H]- 833.25487 241.1
[M+NH4]+ 852.29597 245.7
[M+K]+ 873.22531 242.8
[M+H-H2O]+ 817.25941 219.2
[M+HCOO]- 879.26035 247.2
[M+CH3COO]- 893.27600 250.4
[M+Na-2H]- 855.23682 254.3
[M]+ 834.26160 261.0
[M]- 834.26270 261.0
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.