CID 3090859

1-phenyl-4,7,10-tris-(toluene-4-sulfonyl)-1,4,7,10-tetraaza-cyclododecane

Structural Information

Molecular Formula
C35H42N4O6S3
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)C5=CC=CC=C5
InChI
InChI=1S/C35H42N4O6S3/c1-29-9-15-33(16-10-29)46(40,41)37-23-21-36(32-7-5-4-6-8-32)22-24-38(47(42,43)34-17-11-30(2)12-18-34)26-28-39(27-25-37)48(44,45)35-19-13-31(3)14-20-35/h4-20H,21-28H2,1-3H3
InChIKey
PKCOUVYVWQMQMN-UHFFFAOYSA-N
Compound name
1,4,7-tris-(4-methylphenyl)sulfonyl-10-phenyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2266 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.23388 238.5
[M+Na]+ 733.21582 250.1
[M+NH4]+ 728.26042 240.2
[M+K]+ 749.18976 240.6
[M-H]- 709.21932 243.8
[M+Na-2H]- 731.20127 249.4
[M]+ 710.22605 242.8
[M]- 710.22715 242.8
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.