CID 396226

Nsc701786

Structural Information

Molecular Formula
C31H45N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4CCCCC4
InChI
InChI=1S/C31H45N3O4S2/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/h11-18,29H,3-10,19-25H2,1-2H3
InChIKey
BPCKUGLTPMPMRZ-UHFFFAOYSA-N
Compound name
9-(cyclohexylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

587.28516 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.29244 233.6
[M+Na]+ 610.27438 234.1
[M-H]- 586.27788 236.5
[M+NH4]+ 605.31898 229.7
[M+K]+ 626.24832 227.2
[M+H-H2O]+ 570.28242 226.0
[M+HCOO]- 632.28336 229.2
[M+CH3COO]- 646.29901 245.3
[M+Na-2H]- 608.25983 228.6
[M]+ 587.28461 224.4
[M]- 587.28571 224.4
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.