CID 515411

Schembl11732688

Structural Information

Molecular Formula
C31H40N2O2S
SMILES
C1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)SC4=C(C3)C=C(C=C4)C(=O)CCCN5CCCCC5
InChI
InChI=1S/C31H40N2O2S/c34-28(9-7-19-32-15-3-1-4-16-32)24-11-13-30-26(21-24)23-27-22-25(12-14-31(27)36-30)29(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20,23H2
InChIKey
NCTMENXHLSKVAA-UHFFFAOYSA-N
Compound name
4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

504.28104 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.28832 221.7
[M+Na]+ 527.27026 219.6
[M-H]- 503.27376 225.2
[M+NH4]+ 522.31486 226.0
[M+K]+ 543.24420 212.1
[M+H-H2O]+ 487.27830 209.0
[M+HCOO]- 549.27924 222.0
[M+CH3COO]- 563.29489 223.9
[M+Na-2H]- 525.25571 216.8
[M]+ 504.28049 215.5
[M]- 504.28159 215.5
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

patents stripe