CID 73829950

2'',3''-diacetylcosmosiin

Structural Information

Molecular Formula
C25H24O12
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO)O
InChI
InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3
InChIKey
RLRNEHZJFFGOEN-UHFFFAOYSA-N
Compound name
[3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

516.1268 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13408 215.9
[M+Na]+ 539.11602 226.7
[M+NH4]+ 534.16062 217.1
[M+K]+ 555.08996 225.7
[M-H]- 515.11952 219.3
[M+Na-2H]- 537.10147 216.0
[M]+ 516.12625 217.9
[M]- 516.12735 217.9
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.