CID 515412

Schembl11859502

Structural Information

Molecular Formula
C29H36N2O4S
SMILES
C1COCCN1CCCC(=O)C2=CC3=C(C=C2)SC4=C(C3)C=C(C=C4)C(=O)CCCN5CCOCC5
InChI
InChI=1S/C29H36N2O4S/c32-26(3-1-9-30-11-15-34-16-12-30)22-5-7-28-24(19-22)21-25-20-23(6-8-29(25)36-28)27(33)4-2-10-31-13-17-35-18-14-31/h5-8,19-20H,1-4,9-18,21H2
InChIKey
PPXHLDXAESHCOD-UHFFFAOYSA-N
Compound name
4-morpholin-4-yl-1-[7-(4-morpholin-4-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

508.2396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24688 220.0
[M+Na]+ 531.22882 219.2
[M-H]- 507.23232 225.6
[M+NH4]+ 526.27342 221.6
[M+K]+ 547.20276 215.6
[M+H-H2O]+ 491.23686 207.7
[M+HCOO]- 553.23780 220.0
[M+CH3COO]- 567.25345 223.1
[M+Na-2H]- 529.21427 217.2
[M]+ 508.23905 217.1
[M]- 508.24015 217.1
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