CID 3001485

Schembl13925192

Structural Information

Molecular Formula
C30H39N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C30H39N3O4S2/c1-26-11-15-29(16-12-26)38(34,35)32-21-6-19-31(25-28-9-4-3-5-10-28)20-7-22-33(24-8-23-32)39(36,37)30-17-13-27(2)14-18-30/h3-5,9-18H,6-8,19-25H2,1-2H3
InChIKey
FFYVWXQXGNHEQH-UHFFFAOYSA-N
Compound name
1-benzyl-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

569.2382 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.24548 228.8
[M+Na]+ 592.22742 231.7
[M-H]- 568.23092 233.0
[M+NH4]+ 587.27202 225.7
[M+K]+ 608.20136 224.8
[M+H-H2O]+ 552.23546 220.9
[M+HCOO]- 614.23640 228.7
[M+CH3COO]- 628.25205 240.7
[M+Na-2H]- 590.21287 227.1
[M]+ 569.23765 223.1
[M]- 569.23875 223.1
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.