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

literature stripe

Patent stripe

patents stripe