CID 443914

Pelargonidin-3-o-(6""-o-malonyl-beta-d-glucoside)

Structural Information

Molecular Formula
C24H22O13
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24-25,27,31-33H,8-9H2,(H,28,29)/t17-,20-,21+,22-,24-/m1/s1
InChIKey
DCYKZMKXMNSTHX-JZWLZXDTSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

518.106 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.11328 214.7
[M+Na]+ 541.09522 224.1
[M+NH4]+ 536.13982 214.8
[M+K]+ 557.06916 224.5
[M-H]- 517.09872 216.8
[M+Na-2H]- 539.08067 213.5
[M]+ 518.10545 216.0
[M]- 518.10655 216.0
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

No patent data available for this compound.