PubChemLite - Celereoside (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3

InChIKey

JMWIRXQFQXREAB-UHFFFAOYSA-N

Compound name

4-hydroxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-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]+	425.14421	193.4
[M+Na]+	447.12615	202.1
[M+NH4]+	442.17075	196.6
[M+K]+	463.10009	204.0
[M-H]-	423.12965	196.2
[M+Na-2H]-	445.11160	190.3
[M]+	424.13638	195.0
[M]-	424.13748	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

193.4

[M+Na]+

447.12615

202.1

[M+NH4]+

442.17075

196.6

[M+K]+

463.10009

204.0

[M-H]-

423.12965

196.2

[M+Na-2H]-

445.11160

190.3

[M]+

424.13638

195.0

[M]-

424.13748

195.0

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

Celereoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe