CID 460889

Schembl4109280

Structural Information

Molecular Formula
C24H33N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C24H33N3O4S2/c1-20-6-10-23(11-7-20)32(28,29)26-16-4-14-25-15-5-17-27(19-22(3)18-26)33(30,31)24-12-8-21(2)9-13-24/h6-13,25H,3-5,14-19H2,1-2H3
InChIKey
MLMCDAPCVOOVBK-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

491.19125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.19853 211.4
[M+Na]+ 514.18047 215.5
[M-H]- 490.18397 212.1
[M+NH4]+ 509.22507 211.4
[M+K]+ 530.15441 208.3
[M+H-H2O]+ 474.18851 205.8
[M+HCOO]- 536.18945 210.5
[M+CH3COO]- 550.20510 224.8
[M+Na-2H]- 512.16592 209.3
[M]+ 491.19070 204.4
[M]- 491.19180 204.4
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

patents stripe