Yuccoside e (C51H84O23)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-46-41(63)38(60)43(30(17-54)70-46)72-48-42(64)44(73-47-40(62)37(59)34(56)29(16-53)69-47)35(57)31(71-48)19-65-45-39(61)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3

InChIKey

ACGSYHBZKRHYFT-UHFFFAOYSA-N

Compound name

2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)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]+	1065.547576	317.7
[M+Na]+	1087.529518	317.6
[M-H]-	1063.533024	313.0
[M+NH4]+	1082.574123	318.1
[M+K]+	1103.503458	324.7
[M+H-H2O]+	1047.537560	320.1
[M+HCOO]-	1109.538501	318.1
[M+CH3COO]-	1123.554151	320.0
[M+Na-2H]-	1085.514966	339.9
[M]+	1064.53975142	318.2
[M]-	1064.54084858	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1065.547576

317.7

[M+Na]+

1087.529518

317.6

[M-H]-

1063.533024

313.0

[M+NH4]+

1082.574123

318.1

[M+K]+

1103.503458

324.7

[M+H-H2O]+

1047.537560

320.1

[M+HCOO]-

1109.538501

318.1

[M+CH3COO]-

1123.554151

320.0

[M+Na-2H]-

1085.514966

339.9

[M]+

1064.53975142

318.2

[M]-

1064.54084858

318.2

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

Yuccoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe