PubChemLite - Rutaretin 9-rutinoside (C26H34O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C(=CC5=C3OC(C5)C(C)(C)O)C=CC(=O)O4)O)O)O)O)O)O

InChI

InChI=1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3

InChIKey

BXZHQIFYFLLPME-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropan-2-yl)-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-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]+	571.20218	234.2
[M+Na]+	593.18412	236.2
[M-H]-	569.18762	229.5
[M+NH4]+	588.22872	235.1
[M+K]+	609.15806	238.1
[M+H-H2O]+	553.19216	228.8
[M+HCOO]-	615.19310	237.0
[M+CH3COO]-	629.20875	241.1
[M+Na-2H]-	591.16957	252.9
[M]+	570.19435	238.9
[M]-	570.19545	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.20218

234.2

[M+Na]+

593.18412

236.2

[M-H]-

569.18762

229.5

[M+NH4]+

588.22872

235.1

[M+K]+

609.15806

238.1

[M+H-H2O]+

553.19216

228.8

[M+HCOO]-

615.19310

237.0

[M+CH3COO]-

629.20875

241.1

[M+Na-2H]-

591.16957

252.9

[M]+

570.19435

238.9

[M]-

570.19545

238.9

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

Rutaretin 9-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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