CID 3005516

Chembl271133

Structural Information

Molecular Formula
C31H40ClN3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(C2)CCl)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C31H40ClN3O4S2/c1-26-10-14-30(15-11-26)40(36,37)34-20-6-18-33(23-28-8-4-3-5-9-28)19-7-21-35(25-29(22-32)24-34)41(38,39)31-16-12-27(2)13-17-31/h3-5,8-17,29H,6-7,18-25H2,1-2H3
InChIKey
BARFRFBNDXSABS-UHFFFAOYSA-N
Compound name
9-benzyl-3-(chloromethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

617.2149 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.22218 237.8
[M+Na]+ 640.20412 241.4
[M-H]- 616.20762 242.4
[M+NH4]+ 635.24872 234.1
[M+K]+ 656.17806 233.8
[M+H-H2O]+ 600.21216 230.2
[M+HCOO]- 662.21310 233.0
[M+CH3COO]- 676.22875 247.7
[M+Na-2H]- 638.18957 234.9
[M]+ 617.21435 235.2
[M]- 617.21545 235.2
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.