PubChemLite - 7,8-dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] (C24H42O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H42O12/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/h7,13-21,25-32H,5-6,8-11H2,1-4H3

InChIKey

JYBWSFINAXRKBZ-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-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]+	523.27492	216.4
[M+Na]+	545.25686	217.8
[M-H]-	521.26036	216.1
[M+NH4]+	540.30146	222.2
[M+K]+	561.23080	219.8
[M+H-H2O]+	505.26490	214.0
[M+HCOO]-	567.26584	216.0
[M+CH3COO]-	581.28149	234.3
[M+Na-2H]-	543.24231	230.5
[M]+	522.26709	217.4
[M]-	522.26819	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.27492

216.4

[M+Na]+

545.25686

217.8

[M-H]-

521.26036

216.1

[M+NH4]+

540.30146

222.2

[M+K]+

561.23080

219.8

[M+H-H2O]+

505.26490

214.0

[M+HCOO]-

567.26584

216.0

[M+CH3COO]-

581.28149

234.3

[M+Na-2H]-

543.24231

230.5

[M]+

522.26709

217.4

[M]-

522.26819

217.4

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

7,8-dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe