CID 16218738

10-[3-(dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane

Structural Information

Molecular Formula
C23H35N3O2S4
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCN3CCSCCSCCSCC3
InChI
InChI=1S/C23H35N3O2S4/c1-25(2)22-8-3-7-21-20(22)6-4-9-23(21)32(27,28)24-10-5-11-26-12-14-29-16-18-31-19-17-30-15-13-26/h3-4,6-9,24H,5,10-19H2,1-2H3
InChIKey
YRWREHMXXVFHIA-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-N-[3-(1,4,7-trithia-10-azacyclododec-10-yl)propyl]naphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

513.1612 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.16848 207.7
[M+Na]+ 536.15042 208.7
[M-H]- 512.15392 206.7
[M+NH4]+ 531.19502 211.0
[M+K]+ 552.12436 200.2
[M+H-H2O]+ 496.15846 203.3
[M+HCOO]- 558.15940 201.7
[M+CH3COO]- 572.17505 209.7
[M+Na-2H]- 534.13587 210.3
[M]+ 513.16065 199.8
[M]- 513.16175 199.8
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

patents stripe