CID 3005515

Schembl4113774

Structural Information

Molecular Formula
C30H37N3O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=O)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C30H37N3O5S2/c1-25-10-14-29(15-11-25)39(35,36)32-20-6-18-31(22-27-8-4-3-5-9-27)19-7-21-33(24-28(34)23-32)40(37,38)30-16-12-26(2)13-17-30/h3-5,8-17H,6-7,18-24H2,1-2H3
InChIKey
OTSDMPMVQIPTNX-UHFFFAOYSA-N
Compound name
9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

583.21747 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.22475 232.0
[M+Na]+ 606.20669 235.4
[M-H]- 582.21019 236.5
[M+NH4]+ 601.25129 228.3
[M+K]+ 622.18063 228.7
[M+H-H2O]+ 566.21473 224.3
[M+HCOO]- 628.21567 232.1
[M+CH3COO]- 642.23132 243.5
[M+Na-2H]- 604.19214 230.2
[M]+ 583.21692 227.4
[M]- 583.21802 227.4
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.