CID 5464155

Cetraric acid

Structural Information

Molecular Formula
C20H18O9
SMILES
CCOCC1=C(C(=C(C2=C1OC(=O)C3=C(O2)C(=C(C=C3C)O)C=O)C)C(=O)O)O
InChI
InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)
InChIKey
SPLUKWYWJOQKMJ-UHFFFAOYSA-N
Compound name
4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

402.0951 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.102376 187.0
[M+Na]+ 425.084318 195.4
[M-H]- 401.087824 192.6
[M+NH4]+ 420.128923 195.7
[M+K]+ 441.058258 201.1
[M+H-H2O]+ 385.092360 181.6
[M+HCOO]- 447.093301 200.2
[M+CH3COO]- 461.108951 223.5
[M+Na-2H]- 423.069766 188.4
[M]+ 402.09455142 193.2
[M]- 402.09564858 193.2
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