PubChemLite - Isomargaritene (C28H32O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O

InChI

InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3

InChIKey

JIKPWRRUSIBFLE-UHFFFAOYSA-N

Compound name

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)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]+	593.18648	236.2
[M+Na]+	615.16842	240.5
[M-H]-	591.17192	231.9
[M+NH4]+	610.21302	237.8
[M+K]+	631.14236	235.8
[M+H-H2O]+	575.17646	228.6
[M+HCOO]-	637.17740	239.7
[M+CH3COO]-	651.19305	243.8
[M+Na-2H]-	613.15387	259.6
[M]+	592.17865	246.7
[M]-	592.17975	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.18648

236.2

[M+Na]+

615.16842

240.5

[M-H]-

591.17192

231.9

[M+NH4]+

610.21302

237.8

[M+K]+

631.14236

235.8

[M+H-H2O]+

575.17646

228.6

[M+HCOO]-

637.17740

239.7

[M+CH3COO]-

651.19305

243.8

[M+Na-2H]-

613.15387

259.6

[M]+

592.17865

246.7

[M]-

592.17975

246.7

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

Isomargaritene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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