CID 131753200

Isopeonidin 3-o-sambubioside

Structural Information

Molecular Formula
C27H31O15
SMILES
COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1
InChIKey
NZLZAGYUNATZMP-UVSNCIQKSA-O
Compound name
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.1663 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.17358 229.2
[M+Na]+ 618.15552 230.1
[M+NH4]+ 613.20012 229.2
[M+K]+ 634.12946 235.9
[M-H]- 594.15902 222.8
[M+Na-2H]- 616.14097 247.9
[M]+ 595.16575 227.2
[M]- 595.16685 227.2
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

patents stripe