CID 54681331

Schembl6964290

Structural Information

Molecular Formula
C24H30O5S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC3=C(C=C2)OCCO3)O)SC4CCCCC4
InChI
InChI=1S/C24H30O5S/c1-15(2)12-22(30-17-6-4-3-5-7-17)23-18(25)14-20(29-24(23)26)16-8-9-19-21(13-16)28-11-10-27-19/h8-9,13-15,17,22,25H,3-7,10-12H2,1-2H3
InChIKey
MVNWYJXNGVGPER-UHFFFAOYSA-N
Compound name
3-(1-cyclohexylsulfanyl-3-methylbutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

430.1814 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18868 202.7
[M+Na]+ 453.17062 205.4
[M-H]- 429.17412 212.1
[M+NH4]+ 448.21522 208.5
[M+K]+ 469.14456 204.7
[M+H-H2O]+ 413.17866 193.9
[M+HCOO]- 475.17960 208.0
[M+CH3COO]- 489.19525 209.8
[M+Na-2H]- 451.15607 201.1
[M]+ 430.18085 203.2
[M]- 430.18195 203.2
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