CID 3074856

164357-38-4

Structural Information

Molecular Formula
C30H34N6O2S
SMILES
CC1=CC(=NC2=C1C3=NN(C(=C3N(S2(=O)=O)CCCN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)C)C
InChI
InChI=1S/C30H34N6O2S/c1-22-21-23(2)31-30-26(22)27-29(28(33(3)32-27)24-11-6-4-7-12-24)36(39(30,37)38)16-10-15-34-17-19-35(20-18-34)25-13-8-5-9-14-25/h4-9,11-14,21H,10,15-20H2,1-3H3
InChIKey
KWRNSKBOSJIDBK-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-5-phenyl-7-[3-(4-phenylpiperazin-1-yl)propyl]-8lambda6-thia-3,4,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene 8,8-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2464 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.25368 232.2
[M+Na]+ 565.23562 249.2
[M+NH4]+ 560.28022 239.4
[M+K]+ 581.20956 237.6
[M-H]- 541.23912 238.4
[M+Na-2H]- 563.22107 240.3
[M]+ 542.24585 237.2
[M]- 542.24695 237.2
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.