CID 5315245

Granulatine

Structural Information

Molecular Formula
C18H14O8
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
InChI
InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23)
InChIKey
FOKAHYDSEWGOHN-UHFFFAOYSA-N
Compound name
10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

358.06888 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 175.3
[M+Na]+ 381.05810 185.1
[M-H]- 357.06160 181.5
[M+NH4]+ 376.10270 186.0
[M+K]+ 397.03204 190.1
[M+H-H2O]+ 341.06614 170.7
[M+HCOO]- 403.06708 189.1
[M+CH3COO]- 417.08273 215.7
[M+Na-2H]- 379.04355 177.6
[M]+ 358.06833 179.7
[M]- 358.06943 179.7
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