Schembl19126904 (C21H22O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC3=C2C(=O)CC(O3)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3/t9-,14?,18-,19+,20+,21-/m0/s1

InChIKey

OVWZFLKQVPSRDZ-QMKCEKJGSA-N

Compound name

7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]+	419.133646	196.6
[M+Na]+	441.115588	202.4
[M-H]-	417.119094	202.5
[M+NH4]+	436.160193	201.7
[M+K]+	457.089528	201.6
[M+H-H2O]+	401.123630	187.8
[M+HCOO]-	463.124571	204.3
[M+CH3COO]-	477.140221	220.6
[M+Na-2H]-	439.101036	195.6
[M]+	418.12582142	195.8
[M]-	418.12691858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.133646

196.6

[M+Na]+

441.115588

202.4

[M-H]-

417.119094

202.5

[M+NH4]+

436.160193

201.7

[M+K]+

457.089528

201.6

[M+H-H2O]+

401.123630

187.8

[M+HCOO]-

463.124571

204.3

[M+CH3COO]-

477.140221

220.6

[M+Na-2H]-

439.101036

195.6

[M]+

418.12582142

195.8

[M]-

418.12691858

195.8

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

Schembl19126904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe