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

15
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

literature stripe

Patent stripe

patents stripe