PubChemLite - Prunin (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

InChIKey

DLIKSSGEMUFQOK-SFTVRKLSSA-N

Compound name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	435.12858	198.8
[M+Na]+	457.11052	203.6
[M-H]-	433.11402	203.2
[M+NH4]+	452.15512	202.3
[M+K]+	473.08446	203.2
[M+H-H2O]+	417.11856	189.9
[M+HCOO]-	479.11950	205.0
[M+CH3COO]-	493.13515	221.6
[M+Na-2H]-	455.09597	197.6
[M]+	434.12075	197.8
[M]-	434.12185	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12858

198.8

[M+Na]+

457.11052

203.6

[M-H]-

433.11402

203.2

[M+NH4]+

452.15512

202.3

[M+K]+

473.08446

203.2

[M+H-H2O]+

417.11856

189.9

[M+HCOO]-

479.11950

205.0

[M+CH3COO]-

493.13515

221.6

[M+Na-2H]-

455.09597

197.6

[M]+

434.12075

197.8

[M]-

434.12185

197.8

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

Prunin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe