CID 122010

L-648051

Structural Information

Molecular Formula
C24H28O8S
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCS(=O)(=O)C2=CC=C(C=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
InChIKey
ZAKKEARLDPTRLX-UHFFFAOYSA-N
Compound name
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

283
Patents

476.15048 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15776 209.2
[M+Na]+ 499.13970 212.7
[M-H]- 475.14320 212.2
[M+NH4]+ 494.18430 215.3
[M+K]+ 515.11364 209.0
[M+H-H2O]+ 459.14774 200.8
[M+HCOO]- 521.14868 219.7
[M+CH3COO]- 535.16433 231.6
[M+Na-2H]- 497.12515 205.5
[M]+ 476.14993 217.3
[M]- 476.15103 217.3
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