CID 461838

Chembl67281

Structural Information

Molecular Formula
C32H35F2N3O5S
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=C6F)F
InChI
InChI=1S/C32H35F2N3O5S/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
VSAYPYFFICXMGV-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-difluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.22656 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.23384 244.3
[M+Na]+ 634.21578 247.2
[M-H]- 610.21928 253.7
[M+NH4]+ 629.26038 241.5
[M+K]+ 650.18972 243.2
[M+H-H2O]+ 594.22382 231.1
[M+HCOO]- 656.22476 242.3
[M+CH3COO]- 670.24041 247.0
[M+Na-2H]- 632.20123 236.0
[M]+ 611.22601 240.3
[M]- 611.22711 240.3
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.