CID 54681177

Bdbm2572

Structural Information

Molecular Formula
C21H18O6S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC(=O)O)O
InChI
InChI=1S/C21H18O6S/c22-17-12-18(15-6-8-16(9-7-15)26-13-19(23)24)27-21(25)20(17)28-11-10-14-4-2-1-3-5-14/h1-9,12,22H,10-11,13H2,(H,23,24)
InChIKey
ZWVMLEVADZPJBJ-UHFFFAOYSA-N
Compound name
2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

398.0824 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08968 191.4
[M+Na]+ 421.07162 198.3
[M-H]- 397.07512 199.4
[M+NH4]+ 416.11622 199.7
[M+K]+ 437.04556 194.2
[M+H-H2O]+ 381.07966 182.2
[M+HCOO]- 443.08060 206.4
[M+CH3COO]- 457.09625 214.8
[M+Na-2H]- 419.05707 192.1
[M]+ 398.08185 197.2
[M]- 398.08295 197.2
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