CID 14681454

Dtxsid301114760

Structural Information

Molecular Formula
C25H24O13
SMILES
CC(=O)OCC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O
InChI
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3
InChIKey
JBEPAVBUODEETF-UHFFFAOYSA-N
Compound name
[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

532.1217 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12898 219.4
[M+Na]+ 555.11092 224.3
[M-H]- 531.11442 224.6
[M+NH4]+ 550.15552 218.8
[M+K]+ 571.08486 227.2
[M+H-H2O]+ 515.11896 209.5
[M+HCOO]- 577.11990 225.5
[M+CH3COO]- 591.13555 243.7
[M+Na-2H]- 553.09637 246.5
[M]+ 532.12115 224.7
[M]- 532.12225 224.7
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.