CID 71774

Suplatast tosilate

Structural Information

Molecular Formula
C16H26NO4S
SMILES
CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O
InChI
InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1
InChIKey
DYZJXZOQQRXDLE-UHFFFAOYSA-O
Compound name
[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

153
References

2284
Patents

328.15826 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16554 174.2
[M+Na]+ 351.14748 183.7
[M+NH4]+ 346.19208 180.8
[M+K]+ 367.12142 178.1
[M-H]- 327.15098 176.0
[M+Na-2H]- 349.13293 177.6
[M]+ 328.15771 176.5
[M]- 328.15881 176.5
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