CID 73077146

(s)-multifidol 2-[apiosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C22H32O13
SMILES
CCC(C)C(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)O
InChI
InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3
InChIKey
MXXCYHQPSVRPOP-UHFFFAOYSA-N
Compound name
1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-2-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1843 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.19158 211.0
[M+Na]+ 527.17352 213.9
[M+NH4]+ 522.21812 211.0
[M+K]+ 543.14746 217.6
[M-H]- 503.17702 209.7
[M+Na-2H]- 525.15897 206.6
[M]+ 504.18375 210.2
[M]- 504.18485 210.2
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.