CID 54690953

Schembl6961046

Structural Information

Molecular Formula
C24H24O6S
SMILES
CCOC(=O)COC1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SC3=CC=CC=C3C(C)C)O
InChI
InChI=1S/C24H24O6S/c1-4-28-22(26)14-29-17-11-9-16(10-12-17)20-13-19(25)23(24(27)30-20)31-21-8-6-5-7-18(21)15(2)3/h5-13,15,25H,4,14H2,1-3H3
InChIKey
GXGWROGCAHSCDT-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

440.12936 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13664 204.7
[M+Na]+ 463.11858 211.3
[M-H]- 439.12208 214.0
[M+NH4]+ 458.16318 212.2
[M+K]+ 479.09252 208.1
[M+H-H2O]+ 423.12662 194.9
[M+HCOO]- 485.12756 219.1
[M+CH3COO]- 499.14321 227.3
[M+Na-2H]- 461.10403 202.6
[M]+ 440.12881 213.1
[M]- 440.12991 213.1
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

No patent data available for this compound.