CID 10455225

N-desmethyldofetilide

Structural Information

Molecular Formula
C18H25N3O5S2
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)CCNCCOC2=CC=C(C=C2)NS(=O)(=O)C
InChI
InChI=1S/C18H25N3O5S2/c1-27(22,23)20-16-5-3-15(4-6-16)11-12-19-13-14-26-18-9-7-17(8-10-18)21-28(2,24)25/h3-10,19-21H,11-14H2,1-2H3
InChIKey
JITIJIUDNAYXKK-UHFFFAOYSA-N
Compound name
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

427.12357 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13085 196.4
[M+Na]+ 450.11279 200.4
[M-H]- 426.11629 201.2
[M+NH4]+ 445.15739 205.1
[M+K]+ 466.08673 194.1
[M+H-H2O]+ 410.12083 187.1
[M+HCOO]- 472.12177 209.8
[M+CH3COO]- 486.13742 227.6
[M+Na-2H]- 448.09824 201.8
[M]+ 427.12302 200.8
[M]- 427.12412 200.8
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

patents stripe