CID 12763316

70653-29-1

Structural Information

Molecular Formula
C22H24O7
SMILES
COC1=CC=C(C=C1)COC(=O)C(C2=CC=C(C=C2)OC3CCCCO3)C(=O)O
InChI
InChI=1S/C22H24O7/c1-26-17-9-5-15(6-10-17)14-28-22(25)20(21(23)24)16-7-11-18(12-8-16)29-19-4-2-3-13-27-19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,24)
InChIKey
WSXXVZZKAKUJEO-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methoxy]-2-[4-(oxan-2-yloxy)phenyl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

400.1522 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 192.7
[M+Na]+ 423.14142 194.2
[M-H]- 399.14492 200.2
[M+NH4]+ 418.18602 200.0
[M+K]+ 439.11536 194.0
[M+H-H2O]+ 383.14946 182.8
[M+HCOO]- 445.15040 207.6
[M+CH3COO]- 459.16605 218.4
[M+Na-2H]- 421.12687 191.9
[M]+ 400.15165 193.8
[M]- 400.15275 193.8
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