PubChemLite - (s)-multifidol 2-[apiosyl-(1->6)-glucoside] (C22H32O13)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)O

InChI

InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3

InChIKey

MXXCYHQPSVRPOP-UHFFFAOYSA-N

Compound name

1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-2-methylbutan-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]+	505.19158	210.5
[M+Na]+	527.17352	211.7
[M-H]-	503.17702	211.1
[M+NH4]+	522.21812	212.5
[M+K]+	543.14746	214.1
[M+H-H2O]+	487.18156	205.1
[M+HCOO]-	549.18250	213.0
[M+CH3COO]-	563.19815	231.8
[M+Na-2H]-	525.15897	234.0
[M]+	504.18375	218.6
[M]-	504.18485	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19158

210.5

[M+Na]+

527.17352

211.7

[M-H]-

503.17702

211.1

[M+NH4]+

522.21812

212.5

[M+K]+

543.14746

214.1

[M+H-H2O]+

487.18156

205.1

[M+HCOO]-

549.18250

213.0

[M+CH3COO]-

563.19815

231.8

[M+Na-2H]-

525.15897

234.0

[M]+

504.18375

218.6

[M]-

504.18485

218.6

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

(s)-multifidol 2-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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