PubChemLite - 3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] (C24H40O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+

InChIKey

FCEJNLVNFSUDTK-AATRIKPKSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

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]+	521.25923	215.8
[M+Na]+	543.24117	217.6
[M-H]-	519.24467	215.6
[M+NH4]+	538.28577	221.7
[M+K]+	559.21511	219.0
[M+H-H2O]+	503.24921	213.5
[M+HCOO]-	565.25015	215.6
[M+CH3COO]-	579.26580	233.3
[M+Na-2H]-	541.22662	228.6
[M]+	520.25140	216.2
[M]-	520.25250	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.25923

215.8

[M+Na]+

543.24117

217.6

[M-H]-

519.24467

215.6

[M+NH4]+

538.28577

221.7

[M+K]+

559.21511

219.0

[M+H-H2O]+

503.24921

213.5

[M+HCOO]-

565.25015

215.6

[M+CH3COO]-

579.26580

233.3

[M+Na-2H]-

541.22662

228.6

[M]+

520.25140

216.2

[M]-

520.25250

216.2

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

3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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