PubChemLite - 4-megastigmene-6a,9r-diol 9-[apiosyl-(1->6)-glucoside] (C24H42O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3

InChIKey

QWCOEYNCDIXGMI-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-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]+	507.27998	210.3
[M+Na]+	529.26192	212.6
[M+NH4]+	524.30652	214.6
[M+K]+	545.23586	210.8
[M-H]-	505.26542	210.1
[M+Na-2H]-	527.24737	209.6
[M]+	506.27215	210.2
[M]-	506.27325	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.27998

210.3

[M+Na]+

529.26192

212.6

[M+NH4]+

524.30652

214.6

[M+K]+

545.23586

210.8

[M-H]-

505.26542

210.1

[M+Na-2H]-

527.24737

209.6

[M]+

506.27215

210.2

[M]-

506.27325

210.2

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

4-megastigmene-6a,9r-diol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe