CID 396221

Nsc701782

Structural Information

Molecular Formula
C28H39N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC(=C)C
InChI
InChI=1S/C28H39N3O4S2/c1-23(2)20-29-16-6-18-30(36(32,33)27-12-8-24(3)9-13-27)21-26(5)22-31(19-7-17-29)37(34,35)28-14-10-25(4)11-15-28/h8-15H,1,5-7,16-22H2,2-4H3
InChIKey
IJLAGFLWAFAOTC-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylprop-2-enyl)-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2382 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24548 224.0
[M+Na]+ 568.22742 227.4
[M-H]- 544.23092 225.7
[M+NH4]+ 563.27202 222.6
[M+K]+ 584.20136 220.3
[M+H-H2O]+ 528.23546 217.9
[M+HCOO]- 590.23640 222.4
[M+CH3COO]- 604.25205 239.5
[M+Na-2H]- 566.21287 219.5
[M]+ 545.23765 219.3
[M]- 545.23875 219.3
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.