CID 131752605

Neocretanin

Structural Information

Molecular Formula
C20H20O13
SMILES
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O
InChI
InChI=1S/C20H20O13/c21-5-7-1-11(24)18(12(25)2-7)33-20-17(29)16(28)15(27)13(32-20)6-31-19(30)8-3-9(22)14(26)10(23)4-8/h1-5,13,15-17,20,22-29H,6H2
InChIKey
QNCVLUMAFVDLOF-UHFFFAOYSA-N
Compound name
[6-(4-formyl-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0904 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09768 200.2
[M+Na]+ 491.07962 204.4
[M-H]- 467.08312 201.2
[M+NH4]+ 486.12422 201.2
[M+K]+ 507.05356 205.2
[M+H-H2O]+ 451.08766 191.1
[M+HCOO]- 513.08860 207.3
[M+CH3COO]- 527.10425 225.3
[M+Na-2H]- 489.06507 195.8
[M]+ 468.08985 201.8
[M]- 468.09095 201.8
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

No patent data available for this compound.