CID 465407

Schembl4114419

Structural Information

Molecular Formula
C29H35N3O4S2
SMILES
C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=CC=C2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H35N3O4S2/c1-26-23-31(37(33,34)28-15-7-3-8-16-28)21-11-19-30(25-27-13-5-2-6-14-27)20-12-22-32(24-26)38(35,36)29-17-9-4-10-18-29/h2-10,13-18H,1,11-12,19-25H2
InChIKey
FLQVGMWLCUZGBC-UHFFFAOYSA-N
Compound name
1,5-bis(benzenesulfonyl)-9-benzyl-3-methylidene-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

553.2069 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.21418 224.8
[M+Na]+ 576.19612 227.8
[M-H]- 552.19962 228.9
[M+NH4]+ 571.24072 222.1
[M+K]+ 592.17006 220.4
[M+H-H2O]+ 536.20416 217.0
[M+HCOO]- 598.20510 225.3
[M+CH3COO]- 612.22075 236.2
[M+Na-2H]- 574.18157 224.0
[M]+ 553.20635 217.8
[M]- 553.20745 217.8
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.