PubChemLite - Prunin 6''-o-gallate (C28H26O14)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2

InChIKey

UNTKZTADYPALEE-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 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]+	587.13954	232.5
[M+Na]+	609.12148	237.2
[M-H]-	585.12498	229.4
[M+NH4]+	604.16608	234.3
[M+K]+	625.09542	231.3
[M+H-H2O]+	569.12952	221.4
[M+HCOO]-	631.13046	236.3
[M+CH3COO]-	645.14611	240.4
[M+Na-2H]-	607.10693	254.5
[M]+	586.13171	245.2
[M]-	586.13281	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.13954

232.5

[M+Na]+

609.12148

237.2

[M-H]-

585.12498

229.4

[M+NH4]+

604.16608

234.3

[M+K]+

625.09542

231.3

[M+H-H2O]+

569.12952

221.4

[M+HCOO]-

631.13046

236.3

[M+CH3COO]-

645.14611

240.4

[M+Na-2H]-

607.10693

254.5

[M]+

586.13171

245.2

[M]-

586.13281

245.2

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

Prunin 6''-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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