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 192.2
[M+Na]+ 412.15530 195.1
[M-H]- 388.15880 196.9
[M+NH4]+ 407.19990 206.4
[M+K]+ 428.12924 190.4
[M+H-H2O]+ 372.16334 184.6
[M+HCOO]- 434.16428 198.5
[M+CH3COO]- 448.17993 199.3
[M+Na-2H]- 410.14075 189.3
[M]+ 389.16553 188.2
[M]- 389.16663 188.2
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