CID 354500

Nsc606458

Structural Information

Molecular Formula
C38H40N4O2S2
SMILES
CC1=C2C(=C(C=C1)NCCCN3CCN(CC3)CCCNC4=C5C(=C(C=C4)C)SC6=CC=CC=C6C5=O)C(=O)C7=CC=CC=C7S2
InChI
InChI=1S/C38H40N4O2S2/c1-25-13-15-29(33-35(43)27-9-3-5-11-31(27)45-37(25)33)39-17-7-19-41-21-23-42(24-22-41)20-8-18-40-30-16-14-26(2)38-34(30)36(44)28-10-4-6-12-32(28)46-38/h3-6,9-16,39-40H,7-8,17-24H2,1-2H3
InChIKey
ZCEQSFLZLVZRGS-UHFFFAOYSA-N
Compound name
4-methyl-1-[3-[4-[3-[(4-methyl-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

648.2593 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.26658 244.5
[M+Na]+ 671.24852 250.7
[M-H]- 647.25202 251.3
[M+NH4]+ 666.29312 246.1
[M+K]+ 687.22246 240.0
[M+H-H2O]+ 631.25656 231.3
[M+HCOO]- 693.25750 248.7
[M+CH3COO]- 707.27315 247.6
[M+Na-2H]- 669.23397 249.3
[M]+ 648.25875 249.1
[M]- 648.25985 249.1
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.