PubChemLite - Isomonospermoside (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-4-12(16)24)14-7-13(25)11-3-2-10(23)6-15(11)29-14/h1-6,14,17-24,26-28H,7-8H2/t14?,17-,18-,19-,20-,21-/m1/s1

InChIKey

DYRDBDVHLCRXAE-GCDPEQLBSA-N

Compound name

7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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.

Isomonospermoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe