CID 466370

Ethyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate

Structural Information

Molecular Formula
C27H37N3O6S2
SMILES
CCOC(=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/C27H37N3O6S2/c1-5-36-27(31)28-16-6-18-29(37(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)38(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3
InChIKey
KARFSUSOJPNPAT-UHFFFAOYSA-N
Compound name
ethyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

563.2124 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.21968 226.5
[M+Na]+ 586.20162 229.6
[M-H]- 562.20512 228.4
[M+NH4]+ 581.24622 224.2
[M+K]+ 602.17556 224.2
[M+H-H2O]+ 546.20966 220.4
[M+HCOO]- 608.21060 225.6
[M+CH3COO]- 622.22625 239.8
[M+Na-2H]- 584.18707 223.5
[M]+ 563.21185 223.9
[M]- 563.21295 223.9
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.