PubChemLite - 6''-o-galloylquercimeritrin (C28H24O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2

InChIKey

USBMLXYFQKQZDJ-UHFFFAOYSA-N

Compound name

[6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-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]+	617.11373	234.6
[M+Na]+	639.09567	240.3
[M-H]-	615.09917	232.7
[M+NH4]+	634.14027	237.1
[M+K]+	655.06961	233.8
[M+H-H2O]+	599.10371	224.7
[M+HCOO]-	661.10465	239.0
[M+CH3COO]-	675.12030	243.0
[M+Na-2H]-	637.08112	257.0
[M]+	616.10590	249.2
[M]-	616.10700	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.11373

234.6

[M+Na]+

639.09567

240.3

[M-H]-

615.09917

232.7

[M+NH4]+

634.14027

237.1

[M+K]+

655.06961

233.8

[M+H-H2O]+

599.10371

224.7

[M+HCOO]-

661.10465

239.0

[M+CH3COO]-

675.12030

243.0

[M+Na-2H]-

637.08112

257.0

[M]+

616.10590

249.2

[M]-

616.10700

249.2

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

6''-o-galloylquercimeritrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe