CID 21117140

Schembl192371

Structural Information

Molecular Formula
C22H22O7
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)C(=O)OC(=O)C(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C22H22O7/c23-19(24)13-11-17(15-7-3-1-4-8-15)21(27)29-22(28)18(12-14-20(25)26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,24)(H,25,26)
InChIKey
XXUANHMBSGMEIZ-UHFFFAOYSA-N
Compound name
5-(4-carboxy-2-phenylbutanoyl)oxy-5-oxo-4-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

581
Patents

398.13657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.143846 193.0
[M+Na]+ 421.125788 193.8
[M-H]- 397.129294 195.4
[M+NH4]+ 416.170393 200.7
[M+K]+ 437.099728 192.1
[M+H-H2O]+ 381.133830 184.3
[M+HCOO]- 443.134771 207.7
[M+CH3COO]- 457.150421 216.5
[M+Na-2H]- 419.111236 189.2
[M]+ 398.13602142 194.4
[M]- 398.13711858 194.4
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

patents stripe