Ns00022041 (C33H42O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)OCCO)OCCO)C5=CC(=C(C=C5)OCCO)O)O)O)O)O)O)O

InChI

InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-19(47-9-6-36)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(17(37)10-15)46-8-5-35/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3

InChIKey

OEKBFEWOXPXFSB-UHFFFAOYSA-N

Compound name

5,7-bis(2-hydroxyethoxy)-2-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-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]+	743.239336	259.1
[M+Na]+	765.221278	262.3
[M-H]-	741.224784	255.0
[M+NH4]+	760.265883	260.1
[M+K]+	781.195218	257.6
[M+H-H2O]+	725.229320	252.5
[M+HCOO]-	787.230261	261.6
[M+CH3COO]-	801.245911	265.1
[M+Na-2H]-	763.206726	282.2
[M]+	742.23151142	266.1
[M]-	742.23260858	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.239336

259.1

[M+Na]+

765.221278

262.3

[M-H]-

741.224784

255.0

[M+NH4]+

760.265883

260.1

[M+K]+

781.195218

257.6

[M+H-H2O]+

725.229320

252.5

[M+HCOO]-

787.230261

261.6

[M+CH3COO]-

801.245911

265.1

[M+Na-2H]-

763.206726

282.2

[M]+

742.23151142

266.1

[M]-

742.23260858

266.1

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

Ns00022041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe