PubChemLite - 3-oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] (C24H38O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C

InChI

InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+

InChIKey

DQQUPMXQGJRNAW-AATRIKPKSA-N

Compound name

4-[(E)-3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-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]+	503.24870	213.5
[M+Na]+	525.23064	215.6
[M-H]-	501.23414	215.8
[M+NH4]+	520.27524	219.4
[M+K]+	541.20458	216.3
[M+H-H2O]+	485.23868	209.7
[M+HCOO]-	547.23962	216.3
[M+CH3COO]-	561.25527	233.6
[M+Na-2H]-	523.21609	208.1
[M]+	502.24087	214.0
[M]-	502.24197	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24870

213.5

[M+Na]+

525.23064

215.6

[M-H]-

501.23414

215.8

[M+NH4]+

520.27524

219.4

[M+K]+

541.20458

216.3

[M+H-H2O]+

485.23868

209.7

[M+HCOO]-

547.23962

216.3

[M+CH3COO]-

561.25527

233.6

[M+Na-2H]-

523.21609

208.1

[M]+

502.24087

214.0

[M]-

502.24197

214.0

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

3-oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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