PubChemLite - Vitexin xyloside (C26H28O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC5C(C(C(C(O5)O)O)O)O)O)O)O)O

InChI

InChI=1S/C26H28O15/c27-9-3-1-8(2-4-9)13-6-12(30)15-10(28)5-11(29)16(23(15)39-13)24-20(34)18(32)17(31)14(40-24)7-38-26-22(36)19(33)21(35)25(37)41-26/h1-6,14,17-22,24-29,31-37H,7H2

InChIKey

JPMTYZSEANLMKJ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxymethyl]oxan-2-yl]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]+	581.15008	230.1
[M+Na]+	603.13202	234.0
[M-H]-	579.13552	225.4
[M+NH4]+	598.17662	231.5
[M+K]+	619.10596	230.8
[M+H-H2O]+	563.14006	222.9
[M+HCOO]-	625.14100	233.6
[M+CH3COO]-	639.15665	237.7
[M+Na-2H]-	601.11747	253.3
[M]+	580.14225	239.5
[M]-	580.14335	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

230.1

[M+Na]+

603.13202

234.0

[M-H]-

579.13552

225.4

[M+NH4]+

598.17662

231.5

[M+K]+

619.10596

230.8

[M+H-H2O]+

563.14006

222.9

[M+HCOO]-

625.14100

233.6

[M+CH3COO]-

639.15665

237.7

[M+Na-2H]-

601.11747

253.3

[M]+

580.14225

239.5

[M]-

580.14335

239.5

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

Vitexin xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe