PubChemLite - Apigenin 7-o-neohesperidoside (C27H30O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3

InChIKey

RPMNUQRUHXIGHK-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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]+	579.17088	232.0
[M+Na]+	601.15282	232.5
[M+NH4]+	596.19742	231.7
[M+K]+	617.12676	238.1
[M-H]-	577.15632	225.2
[M+Na-2H]-	599.13827	250.3
[M]+	578.16305	229.7
[M]-	578.16415	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

232.0

[M+Na]+

601.15282

232.5

[M+NH4]+

596.19742

231.7

[M+K]+

617.12676

238.1

[M-H]-

577.15632

225.2

[M+Na-2H]-

599.13827

250.3

[M]+

578.16305

229.7

[M]-

578.16415

229.7

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

Apigenin 7-o-neohesperidoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe