PubChemLite - Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) (C40H41O22)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O

InChI

InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1

InChIKey

MWFHUILXIXNBKO-UHFFFAOYSA-O

Compound name

3-[[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	874.21618	276.6
[M+Na]+	896.19812	281.9
[M-H]-	872.20162	276.9
[M+NH4]+	891.24272	280.2
[M+K]+	912.17206	274.8
[M+H-H2O]+	856.20616	269.6
[M+HCOO]-	918.20710	281.2
[M+CH3COO]-	932.22275	284.1
[M+Na-2H]-	894.18357	304.1
[M]+	873.20835	303.6
[M]-	873.20945	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.21618

276.6

[M+Na]+

896.19812

281.9

[M-H]-

872.20162

276.9

[M+NH4]+

891.24272

280.2

[M+K]+

912.17206

274.8

[M+H-H2O]+

856.20616

269.6

[M+HCOO]-

918.20710

281.2

[M+CH3COO]-

932.22275

284.1

[M+Na-2H]-

894.18357

304.1

[M]+

873.20835

303.6

[M]-

873.20945

303.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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