CID 463517

Chembl67563

Structural Information

Molecular Formula
C33H39N3O5S
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)N3CCN(CC3)[C@@H](C)C4=CC=C(C=C4)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C33H39N3O5S/c1-23-5-4-6-24(2)32(23)33(37)36-15-13-27(14-16-36)35-19-17-34(18-20-35)25(3)26-7-9-28(10-8-26)42(38,39)29-11-12-30-31(21-29)41-22-40-30/h4-12,21,25,27H,13-20,22H2,1-3H3/t25-/m0/s1
InChIKey
DSYMOXJOJWZVRV-VWLOTQADSA-N
Compound name
[4-[4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]piperazin-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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.26833 239.9
[M+Na]+ 612.25027 241.4
[M-H]- 588.25377 251.4
[M+NH4]+ 607.29487 237.8
[M+K]+ 628.22421 238.3
[M+H-H2O]+ 572.25831 228.3
[M+HCOO]- 634.25925 239.8
[M+CH3COO]- 648.27490 243.2
[M+Na-2H]- 610.23572 233.1
[M]+ 589.26050 237.4
[M]- 589.26160 237.4
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.