CID 11210533

Epicoccolide b

Structural Information

Molecular Formula
C18H14O8
SMILES
CC1=C(C2=C(C(=C1O)O)OC(=C2)C3=C(C(=C(C(=C3C=O)O)O)O)C)C=O
InChI
InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
InChIKey
HTCVSLIHSFBUEL-UHFFFAOYSA-N
Compound name
2-(2-formyl-3,4,5-trihydroxy-6-methylphenyl)-6,7-dihydroxy-5-methyl-1-benzofuran-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

358.06888 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 177.6
[M+Na]+ 381.05810 190.2
[M-H]- 357.06160 182.5
[M+NH4]+ 376.10270 189.7
[M+K]+ 397.03204 186.9
[M+H-H2O]+ 341.06614 172.0
[M+HCOO]- 403.06708 195.3
[M+CH3COO]- 417.08273 209.9
[M+Na-2H]- 379.04355 177.3
[M]+ 358.06833 184.8
[M]- 358.06943 184.8
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