CID 130145

Frg8701

Structural Information

Molecular Formula
C22H30N2O4S
SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CS(=O)CC3=CC=CO3
InChI
InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)
InChIKey
IWLUMUDDKHJJPB-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylsulfinyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

312
Patents

418.19263 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19991 200.6
[M+Na]+ 441.18185 201.9
[M-H]- 417.18535 207.8
[M+NH4]+ 436.22645 209.1
[M+K]+ 457.15579 198.7
[M+H-H2O]+ 401.18989 191.0
[M+HCOO]- 463.19083 213.4
[M+CH3COO]- 477.20648 222.7
[M+Na-2H]- 439.16730 197.7
[M]+ 418.19208 202.4
[M]- 418.19318 202.4
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