CID 354499

Nsc606457

Structural Information

Molecular Formula
C36H36N4O2S2
SMILES
C1CN(CCN1CCCNC2=C3C(=CC=C2)SC4=CC=CC=C4C3=O)CCCNC5=C6C(=CC=C5)SC7=CC=CC=C7C6=O
InChI
InChI=1S/C36H36N4O2S2/c41-35-25-9-1-3-13-29(25)43-31-15-5-11-27(33(31)35)37-17-7-19-39-21-23-40(24-22-39)20-8-18-38-28-12-6-16-32-34(28)36(42)26-10-2-4-14-30(26)44-32/h1-6,9-16,37-38H,7-8,17-24H2
InChIKey
IQTSIYNQGUDMSN-UHFFFAOYSA-N
Compound name
1-[3-[4-[3-[(9-oxothioxanthen-1-yl)amino]propyl]piperazin-1-yl]propylamino]thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.22797 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23525 232.4
[M+Na]+ 643.21719 238.4
[M-H]- 619.22069 239.1
[M+NH4]+ 638.26179 234.8
[M+K]+ 659.19113 227.7
[M+H-H2O]+ 603.22523 219.7
[M+HCOO]- 665.22617 237.7
[M+CH3COO]- 679.24182 236.1
[M+Na-2H]- 641.20264 239.7
[M]+ 620.22742 235.8
[M]- 620.22852 235.8
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.