CID 396238

Nsc701792

Structural Information

Molecular Formula
C29H43N3O4S2
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)C
InChI
InChI=1S/C29H43N3O4S2/c1-24-9-13-27(14-10-24)37(33,34)31-19-7-17-30(23-29(4,5)6)18-8-20-32(22-26(3)21-31)38(35,36)28-15-11-25(2)12-16-28/h9-16H,3,7-8,17-23H2,1-2,4-6H3
InChIKey
RTJPUYRFZSOQDX-UHFFFAOYSA-N
Compound name
9-(2,2-dimethylpropyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2695 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.27678 229.3
[M+Na]+ 584.25872 232.5
[M-H]- 560.26222 231.0
[M+NH4]+ 579.30332 227.5
[M+K]+ 600.23266 226.1
[M+H-H2O]+ 544.26676 223.1
[M+HCOO]- 606.26770 226.8
[M+CH3COO]- 620.28335 241.9
[M+Na-2H]- 582.24417 226.7
[M]+ 561.26895 225.4
[M]- 561.27005 225.4
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.