CID 54688007

Ethyl 2-[4-(4-hydroxy-6-oxo-5-phenethylsulfanyl-pyran-2-yl)phenyl]acetate

Structural Information

Molecular Formula
C23H22O5S
SMILES
CCOC(=O)CC1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C23H22O5S/c1-2-27-21(25)14-17-8-10-18(11-9-17)20-15-19(24)22(23(26)28-20)29-13-12-16-6-4-3-5-7-16/h3-11,15,24H,2,12-14H2,1H3
InChIKey
ZGCFLLUZMGZHOB-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1188 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12608 197.7
[M+Na]+ 433.10802 204.7
[M-H]- 409.11152 206.9
[M+NH4]+ 428.15262 206.5
[M+K]+ 449.08196 200.2
[M+H-H2O]+ 393.11606 188.1
[M+HCOO]- 455.11700 213.4
[M+CH3COO]- 469.13265 219.9
[M+Na-2H]- 431.09347 197.5
[M]+ 410.11825 204.5
[M]- 410.11935 204.5
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

No patent data available for this compound.