CID 2802555

52667-88-6

Structural Information

Molecular Formula
C36H44N4O8S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3
InChIKey
SKTWVKMQYXXWNY-UHFFFAOYSA-N
Compound name
1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

788.2042 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.21148 246.4
[M+Na]+ 811.19342 255.5
[M+NH4]+ 806.23802 246.4
[M+K]+ 827.16736 246.8
[M-H]- 787.19692 249.7
[M+Na-2H]- 809.17887 255.8
[M]+ 788.20365 249.9
[M]- 788.20475 249.9
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