CID 396219

Nsc701781

Structural Information

Molecular Formula
C31H43N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4CCC=CC4
InChI
InChI=1S/C31H43N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h4-5,11-18,29H,3,6-10,19-25H2,1-2H3
InChIKey
IKOUVIXVVKUGRM-UHFFFAOYSA-N
Compound name
9-(cyclohex-3-en-1-ylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

585.2695 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.27678 233.3
[M+Na]+ 608.25872 234.8
[M-H]- 584.26222 236.7
[M+NH4]+ 603.30332 229.6
[M+K]+ 624.23266 227.6
[M+H-H2O]+ 568.26676 225.6
[M+HCOO]- 630.26770 230.3
[M+CH3COO]- 644.28335 244.9
[M+Na-2H]- 606.24417 229.1
[M]+ 585.26895 225.3
[M]- 585.27005 225.3
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.