CID 157009732

Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside)

Structural Information

Molecular Formula
C30H32O18
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
InChI
InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1
InChIKey
IGMXPYZQDLGVQE-NJCUNIDNSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.1589 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.16618 245.6
[M+Na]+ 703.14812 248.7
[M-H]- 679.15162 244.8
[M+NH4]+ 698.19272 247.5
[M+K]+ 719.12206 246.3
[M+H-H2O]+ 663.15616 236.9
[M+HCOO]- 725.15710 249.2
[M+CH3COO]- 739.17275 252.9
[M+Na-2H]- 701.13357 265.4
[M]+ 680.15835 255.7
[M]- 680.15945 255.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.