PubChemLite - 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3

InChIKey

ZCSDEGFPWXFQLB-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	595.16573	232.6
[M+Na]+	617.14767	233.3
[M+NH4]+	612.19227	232.5
[M+K]+	633.12161	239.1
[M-H]-	593.15117	226.1
[M+Na-2H]-	615.13312	251.5
[M]+	594.15790	230.5
[M]-	594.15900	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

232.6

[M+Na]+

617.14767

233.3

[M+NH4]+

612.19227

232.5

[M+K]+

633.12161

239.1

[M-H]-

593.15117

226.1

[M+Na-2H]-

615.13312

251.5

[M]+

594.15790

230.5

[M]-

594.15900

230.5

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

3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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