CID 396228

Nsc701787

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)CC4CC4
InChI
InChI=1S/C28H39N3O4S2/c1-23-6-12-27(13-7-23)36(32,33)30-18-4-16-29(22-26-10-11-26)17-5-19-31(21-25(3)20-30)37(34,35)28-14-8-24(2)9-15-28/h6-9,12-15,26H,3-5,10-11,16-22H2,1-2H3
InChIKey
SZCCDQXSPKRZDH-UHFFFAOYSA-N
Compound name
9-(cyclopropylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

545.2382 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24548 219.3
[M+Na]+ 568.22742 223.5
[M-H]- 544.23092 223.6
[M+NH4]+ 563.27202 213.8
[M+K]+ 584.20136 217.3
[M+H-H2O]+ 528.23546 213.8
[M+HCOO]- 590.23640 220.1
[M+CH3COO]- 604.25205 238.8
[M+Na-2H]- 566.21287 215.8
[M]+ 545.23765 216.6
[M]- 545.23875 216.6
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.