CID 44259786

Patuletin 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C33H40O22
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(CO5)(CO)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3
InChIKey
IQBTXBIIGNASBG-UHFFFAOYSA-N
Compound name
3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

788.2011 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.20838 260.0
[M+Na]+ 811.19032 260.6
[M+NH4]+ 806.23492 260.4
[M+K]+ 827.16426 267.1
[M-H]- 787.19382 254.5
[M+Na-2H]- 809.17577 278.8
[M]+ 788.20055 258.8
[M]- 788.20165 258.8
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

patents stripe