CID 131753198

Isopeonidin 3-arabinoside

Structural Information

Molecular Formula
C21H21O10
SMILES
COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1
InChIKey
FXNWBJIHSLHFRS-BNDYYXHWSA-O
Compound name
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

433.11346 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12074 197.9
[M+Na]+ 456.10268 211.0
[M+NH4]+ 451.14728 202.3
[M+K]+ 472.07662 211.6
[M-H]- 432.10618 203.6
[M+Na-2H]- 454.08813 199.4
[M]+ 433.11291 201.4
[M]- 433.11401 201.4
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