CID 478459

Chembl541337

Structural Information

Molecular Formula
C28H50N4S4
SMILES
C1CNCCN(CCCSCCSC1)CC2=CC=C(C=C2)CN3CCCSCCSCCCNCC3
InChI
InChI=1S/C28H50N4S4/c1-9-29-11-15-31(13-3-19-35-23-21-33-17-1)25-27-5-7-28(8-6-27)26-32-14-4-20-36-24-22-34-18-2-10-30-12-16-32/h5-8,29-30H,1-4,9-26H2
InChIKey
JQNBFKZPAITYOF-UHFFFAOYSA-N
Compound name
8-[[4-(1,4-dithia-8,11-diazacyclotetradec-8-ylmethyl)phenyl]methyl]-1,4-dithia-8,11-diazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

570.2918 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.29908 197.6
[M+Na]+ 593.28102 194.8
[M-H]- 569.28452 189.8
[M+NH4]+ 588.32562 191.2
[M+K]+ 609.25496 186.6
[M+H-H2O]+ 553.28906 196.9
[M+HCOO]- 615.29000 180.4
[M+CH3COO]- 629.30565 194.9
[M+Na-2H]- 591.26647 192.0
[M]+ 570.29125 174.1
[M]- 570.29235 174.1
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

No patent data available for this compound.