CID 54681317

Schembl6958498

Structural Information

Molecular Formula
C22H20O6S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC(=O)O)O
InChI
InChI=1S/C22H20O6S/c1-13(2)16-5-3-4-6-19(16)29-21-17(23)11-18(28-22(21)26)14-7-9-15(10-8-14)27-12-20(24)25/h3-11,13,23H,12H2,1-2H3,(H,24,25)
InChIKey
MQLNSWYLMREANS-UHFFFAOYSA-N
Compound name
2-[4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

412.09805 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10533 195.5
[M+Na]+ 435.08727 202.4
[M-H]- 411.09077 203.8
[M+NH4]+ 430.13187 203.4
[M+K]+ 451.06121 198.8
[M+H-H2O]+ 395.09531 186.4
[M+HCOO]- 457.09625 209.0
[M+CH3COO]- 471.11190 220.0
[M+Na-2H]- 433.07272 194.0
[M]+ 412.09750 201.6
[M]- 412.09860 201.6
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