CID 462772

Chembl303503

Structural Information

Molecular Formula
C32H35Cl2N3O5S
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C3=CC4=C(C=C3)OCO4)C5CCN(CC5)C(=O)C6=C(C=CC=C6Cl)Cl
InChI
InChI=1S/C32H35Cl2N3O5S/c1-21-19-36(24-12-14-35(15-13-24)32(38)31-27(33)4-3-5-28(31)34)16-17-37(21)22(2)23-6-8-25(9-7-23)43(39,40)26-10-11-29-30(18-26)42-20-41-29/h3-11,18,21-22,24H,12-17,19-20H2,1-2H3/t21-,22-/m0/s1
InChIKey
XYCUIMUECGHTFV-VXKWHMMOSA-N
Compound name
[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.1674 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.17468 247.2
[M+Na]+ 666.15662 250.8
[M-H]- 642.16012 258.7
[M+NH4]+ 661.20122 245.1
[M+K]+ 682.13056 247.2
[M+H-H2O]+ 626.16466 236.2
[M+HCOO]- 688.16560 238.3
[M+CH3COO]- 702.18125 250.2
[M+Na-2H]- 664.14207 239.4
[M]+ 643.16685 249.2
[M]- 643.16795 249.2
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.