CID 157010110

Petunidin 3-rhamnoside

Structural Information

Molecular Formula
C22H23O10
SMILES
CC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=CC3=C2)O)C4=CC(=C(C(=C4)OC)O)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1
InChIKey
RDVXMVSDKLUVEL-UHFFFAOYSA-O
Compound name
2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.12912 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13640 203.2
[M+Na]+ 470.11834 217.6
[M+NH4]+ 465.16294 207.7
[M+K]+ 486.09228 215.8
[M-H]- 446.12184 209.7
[M+Na-2H]- 468.10379 205.2
[M]+ 447.12857 207.3
[M]- 447.12967 207.3
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.