PubChemLite - Chrysoeriol 7-rutinoside (C28H32O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O

InChI

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

InChIKey

FVWCQCCVDNGNPX-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-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]+	609.18141	238.7
[M+Na]+	631.16335	242.6
[M-H]-	607.16685	234.3
[M+NH4]+	626.20795	240.1
[M+K]+	647.13729	238.0
[M+H-H2O]+	591.17139	231.2
[M+HCOO]-	653.17233	242.0
[M+CH3COO]-	667.18798	246.0
[M+Na-2H]-	629.14880	261.7
[M]+	608.17358	248.3
[M]-	608.17468	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

238.7

[M+Na]+

631.16335

242.6

[M-H]-

607.16685

234.3

[M+NH4]+

626.20795

240.1

[M+K]+

647.13729

238.0

[M+H-H2O]+

591.17139

231.2

[M+HCOO]-

653.17233

242.0

[M+CH3COO]-

667.18798

246.0

[M+Na-2H]-

629.14880

261.7

[M]+

608.17358

248.3

[M]-

608.17468

248.3

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

Chrysoeriol 7-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe