CID 503880

Chembl409826

Structural Information

Molecular Formula
C30H38N4O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CN=CC=C4
InChI
InChI=1S/C30H38N4O4S2/c1-25-8-12-29(13-9-25)39(35,36)33-19-5-17-32(24-28-7-4-16-31-21-28)18-6-20-34(23-27(3)22-33)40(37,38)30-14-10-26(2)11-15-30/h4,7-16,21H,3,5-6,17-20,22-24H2,1-2H3
InChIKey
KOCIOOLHFYLDKW-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

582.23346 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.24074 232.5
[M+Na]+ 605.22268 236.4
[M-H]- 581.22618 235.8
[M+NH4]+ 600.26728 227.7
[M+K]+ 621.19662 228.5
[M+H-H2O]+ 565.23072 224.4
[M+HCOO]- 627.23166 231.2
[M+CH3COO]- 641.24731 243.9
[M+Na-2H]- 603.20813 230.2
[M]+ 582.23291 226.9
[M]- 582.23401 226.9
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.