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	234.3
[M+Na]+	615.16842	234.8
[M+NH4]+	610.21302	234.0
[M+K]+	631.14236	240.5
[M-H]-	591.17192	227.6
[M+Na-2H]-	613.15387	252.8
[M]+	592.17865	232.1
[M]-	592.17975	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.18648

234.3

[M+Na]+

615.16842

234.8

[M+NH4]+

610.21302

234.0

[M+K]+

631.14236

240.5

[M-H]-

591.17192

227.6

[M+Na-2H]-

613.15387

252.8

[M]+

592.17865

232.1

[M]-

592.17975

232.1

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

Literature stripe

Patent stripe