PubChemLite - Monospermoside (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-10(2-6-14(16)25)1-5-13(24)12-4-3-11(23)8-15(12)26/h1-8,17-23,25-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1

InChIKey

RHWJRXHBNYDTON-RWGOFXMDSA-N

Compound name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-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	198.1
[M+Na]+	457.11052	202.1
[M-H]-	433.11402	199.7
[M+NH4]+	452.15512	201.2
[M+K]+	473.08446	200.0
[M+H-H2O]+	417.11856	189.5
[M+HCOO]-	479.11950	206.3
[M+CH3COO]-	493.13515	218.2
[M+Na-2H]-	455.09597	194.1
[M]+	434.12075	196.6
[M]-	434.12185	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12858

198.1

[M+Na]+

457.11052

202.1

[M-H]-

433.11402

199.7

[M+NH4]+

452.15512

201.2

[M+K]+

473.08446

200.0

[M+H-H2O]+

417.11856

189.5

[M+HCOO]-

479.11950

206.3

[M+CH3COO]-

493.13515

218.2

[M+Na-2H]-

455.09597

194.1

[M]+

434.12075

196.6

[M]-

434.12185

196.6

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

Monospermoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe