CID 503878

Schembl13925183

Structural Information

Molecular Formula
C28H39N3O6S2
SMILES
CCCOC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C28H39N3O6S2/c1-5-20-37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(2)9-13-26)21-25(4)22-31(19-7-17-29)39(35,36)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3
InChIKey
OYPIZFGUZSCSEI-UHFFFAOYSA-N
Compound name
propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

577.228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.23528 230.1
[M+Na]+ 600.21722 232.7
[M-H]- 576.22072 231.8
[M+NH4]+ 595.26182 227.2
[M+K]+ 616.19116 227.2
[M+H-H2O]+ 560.22526 223.9
[M+HCOO]- 622.22620 228.9
[M+CH3COO]- 636.24185 242.5
[M+Na-2H]- 598.20267 226.7
[M]+ 577.22745 227.8
[M]- 577.22855 227.8
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.