CID 3073910

8-((3-(7,9-dioxo-8-azaspiro(4.5)decan-8-yl)-2-hydroxypropyl)oxy)thiochroman

Structural Information

Molecular Formula
C21H27NO4S
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CC(COC3=CC=CC4=C3SCCC4)O
InChI
InChI=1S/C21H27NO4S/c23-16(14-26-17-7-3-5-15-6-4-10-27-20(15)17)13-22-18(24)11-21(12-19(22)25)8-1-2-9-21/h3,5,7,16,23H,1-2,4,6,8-14H2
InChIKey
METDFQQFARFYCX-UHFFFAOYSA-N
Compound name
8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-hydroxypropyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

389.16608 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17336 191.1
[M+Na]+ 412.15530 199.6
[M+NH4]+ 407.19990 200.0
[M+K]+ 428.12924 191.3
[M-H]- 388.15880 194.2
[M+Na-2H]- 410.14075 195.1
[M]+ 389.16553 193.5
[M]- 389.16663 193.5
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