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

literature stripe

Patent stripe

patents stripe