CID 373816

Nsc650779

Structural Information

Molecular Formula
C29H37N3O6S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCSCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C29H37N3O6S4/c1-24-4-10-27(11-5-24)40(33,34)30-16-18-31(41(35,36)28-12-6-25(2)7-13-28)20-22-39-23-21-32(19-17-30)42(37,38)29-14-8-26(3)9-15-29/h4-15H,16-23H2,1-3H3
InChIKey
HEKPYWNWCRDDFX-UHFFFAOYSA-N
Compound name
4,7,10-tris-(4-methylphenyl)sulfonyl-1-thia-4,7,10-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.1565 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.16378 241.8
[M+Na]+ 674.14572 244.9
[M-H]- 650.14922 243.4
[M+NH4]+ 669.19032 236.0
[M+K]+ 690.11966 235.6
[M+H-H2O]+ 634.15376 236.5
[M+HCOO]- 696.15470 232.7
[M+CH3COO]- 710.17035 249.2
[M+Na-2H]- 672.13117 245.0
[M]+ 651.15595 234.9
[M]- 651.15705 234.9
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.