CID 14235025

103186-09-0

Structural Information

Molecular Formula
C20H22O6
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C20H22O6/c1-12-16(18(24)20(26-3)19(25-2)17(12)23)14(10-7-11-15(21)22)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,21,22)
InChIKey
KSKFDASBPHYPAW-UHFFFAOYSA-N
Compound name
5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

358.14163 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 181.0
[M+Na]+ 381.13085 187.6
[M-H]- 357.13435 186.5
[M+NH4]+ 376.17545 193.1
[M+K]+ 397.10479 185.2
[M+H-H2O]+ 341.13889 173.1
[M+HCOO]- 403.13983 200.1
[M+CH3COO]- 417.15548 215.9
[M+Na-2H]- 379.11630 179.0
[M]+ 358.14108 186.2
[M]- 358.14218 186.2
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