CID 11611800

Ly-2300559

Structural Information

Molecular Formula
C26H26O6
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=C(C=C2)[C@@H](C3=CC(=CC=C3)C(=O)O)O
InChI
InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKey
DWQVYDLTPMGYNE-DEOSSOPVSA-N
Compound name
3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

23
Patents

434.17294 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18022 204.2
[M+Na]+ 457.16216 208.4
[M-H]- 433.16566 209.8
[M+NH4]+ 452.20676 210.9
[M+K]+ 473.13610 204.2
[M+H-H2O]+ 417.17020 194.6
[M+HCOO]- 479.17114 219.4
[M+CH3COO]- 493.18679 226.7
[M+Na-2H]- 455.14761 200.2
[M]+ 434.17239 206.4
[M]- 434.17349 206.4
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.