CID 463502

Chembl69581

Structural Information

Molecular Formula
C33H39N3O5S
SMILES
C[C@H]1CN(CCN1CC2=CC=C(C=C2)S(=O)(=O)C3=CC4=C(C=C3)OCO4)C5CCN(CC5)C(=O)C6=C(C=CC=C6C)C
InChI
InChI=1S/C33H39N3O5S/c1-23-5-4-6-24(2)32(23)33(37)34-15-13-27(14-16-34)36-18-17-35(25(3)20-36)21-26-7-9-28(10-8-26)42(38,39)29-11-12-30-31(19-29)41-22-40-30/h4-12,19,25,27H,13-18,20-22H2,1-3H3/t25-/m0/s1
InChIKey
CWYQMJKOOOYTLH-VWLOTQADSA-N
Compound name
[4-[(3S)-4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.26105 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.26833 242.7
[M+Na]+ 612.25027 245.5
[M-H]- 588.25377 254.5
[M+NH4]+ 607.29487 241.0
[M+K]+ 628.22421 241.7
[M+H-H2O]+ 572.25831 230.9
[M+HCOO]- 634.25925 243.5
[M+CH3COO]- 648.27490 246.2
[M+Na-2H]- 610.23572 235.8
[M]+ 589.26050 241.1
[M]- 589.26160 241.1
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.