PubChemLite - (3b,9r)-5-megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] (C24H42O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H42O11/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/h13-14,16-22,25-31H,5-11H2,1-4H3

InChIKey

KXAHRTBPIZOXEC-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-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	216.4
[M+Na]+	529.26192	217.5
[M-H]-	505.26542	217.3
[M+NH4]+	524.30652	221.6
[M+K]+	545.23586	218.7
[M+H-H2O]+	489.26996	212.6
[M+HCOO]-	551.27090	217.4
[M+CH3COO]-	565.28655	233.5
[M+Na-2H]-	527.24737	210.6
[M]+	506.27215	216.8
[M]-	506.27325	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.27998

216.4

[M+Na]+

529.26192

217.5

[M-H]-

505.26542

217.3

[M+NH4]+

524.30652

221.6

[M+K]+

545.23586

218.7

[M+H-H2O]+

489.26996

212.6

[M+HCOO]-

551.27090

217.4

[M+CH3COO]-

565.28655

233.5

[M+Na-2H]-

527.24737

210.6

[M]+

506.27215

216.8

[M]-

506.27325

216.8

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

(3b,9r)-5-megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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