CID 54587747

Chembl1770659

Structural Information

Molecular Formula
C26H30BClN4O6S
SMILES
B(C1=CC(=CC=C1)CS(=O)(=O)N2CCN(CC2)C3=C(C(=O)N(N=C3)C4=CC(=CC=C4)Cl)OC5CCCC5)(O)O
InChI
InChI=1S/C26H30BClN4O6S/c28-21-7-4-8-22(16-21)32-26(33)25(38-23-9-1-2-10-23)24(17-29-32)30-11-13-31(14-12-30)39(36,37)18-19-5-3-6-20(15-19)27(34)35/h3-8,15-17,23,34-35H,1-2,9-14,18H2
InChIKey
BGFRXJYONBMRPT-UHFFFAOYSA-N
Compound name
[3-[[4-[1-(3-chlorophenyl)-5-cyclopentyloxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.16675 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.17403 227.0
[M+Na]+ 595.15597 230.7
[M-H]- 571.15947 234.5
[M+NH4]+ 590.20057 225.9
[M+K]+ 611.12991 224.4
[M+H-H2O]+ 555.16401 215.8
[M+HCOO]- 617.16495 226.1
[M+CH3COO]- 631.18060 230.8
[M+Na-2H]- 593.14142 222.5
[M]+ 572.16620 227.0
[M]- 572.16730 227.0
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.