PubChemLite - 2'-c-methylmyricetin 3-rhamnoside 5'-gallate (C29H26O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4C)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3

InChIKey

UETPEBBTEWIQAH-UHFFFAOYSA-N

Compound name

[5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-2-yl]-2,3-dihydroxy-4-methylphenyl] 3,4,5-trihydroxybenzoate

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]+	631.12938	237.8
[M+Na]+	653.11132	244.2
[M-H]-	629.11482	236.6
[M+NH4]+	648.15592	240.7
[M+K]+	669.08526	236.7
[M+H-H2O]+	613.11936	228.8
[M+HCOO]-	675.12030	242.6
[M+CH3COO]-	689.13595	246.5
[M+Na-2H]-	651.09677	261.3
[M]+	630.12155	253.5
[M]-	630.12265	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.12938

237.8

[M+Na]+

653.11132

244.2

[M-H]-

629.11482

236.6

[M+NH4]+

648.15592

240.7

[M+K]+

669.08526

236.7

[M+H-H2O]+

613.11936

228.8

[M+HCOO]-

675.12030

242.6

[M+CH3COO]-

689.13595

246.5

[M+Na-2H]-

651.09677

261.3

[M]+

630.12155

253.5

[M]-

630.12265

253.5

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

2'-c-methylmyricetin 3-rhamnoside 5'-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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