PubChemLite - Marmesin rutinoside (C26H34O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(C)C3CC4=C(O3)C=C5C(=C4)C=CC(=O)O5)O)O)O)O)O)O

InChI

InChI=1S/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3

InChIKey

YRSYZKMFCFPXRA-UHFFFAOYSA-N

Compound name

2-[2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-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]+	555.20723	233.8
[M+Na]+	577.18917	235.7
[M-H]-	553.19267	229.1
[M+NH4]+	572.23377	234.6
[M+K]+	593.16311	237.5
[M+H-H2O]+	537.19721	227.7
[M+HCOO]-	599.19815	236.6
[M+CH3COO]-	613.21380	248.5
[M+Na-2H]-	575.17462	252.0
[M]+	554.19940	238.7
[M]-	554.20050	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.20723

233.8

[M+Na]+

577.18917

235.7

[M-H]-

553.19267

229.1

[M+NH4]+

572.23377

234.6

[M+K]+

593.16311

237.5

[M+H-H2O]+

537.19721

227.7

[M+HCOO]-

599.19815

236.6

[M+CH3COO]-

613.21380

248.5

[M+Na-2H]-

575.17462

252.0

[M]+

554.19940

238.7

[M]-

554.20050

238.7

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

Marmesin rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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