PubChemLite - Asparagoside f (C50H82O22)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3

InChIKey

JGMVGSROWHLFSW-UHFFFAOYSA-N

Compound name

2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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-4-yl]oxy-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]+	1035.5371	314.7
[M+Na]+	1057.5190	314.2
[M-H]-	1033.5225	309.6
[M+NH4]+	1052.5636	314.9
[M+K]+	1073.4930	321.6
[M+H-H2O]+	1017.5271	316.5
[M+HCOO]-	1079.5280	315.0
[M+CH3COO]-	1093.5437	317.0
[M+Na-2H]-	1055.5045	336.3
[M]+	1034.5293	315.3
[M]-	1034.5303	315.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1035.5371

314.7

[M+Na]+

1057.5190

314.2

[M-H]-

1033.5225

309.6

[M+NH4]+

1052.5636

314.9

[M+K]+

1073.4930

321.6

[M+H-H2O]+

1017.5271

316.5

[M+HCOO]-

1079.5280

315.0

[M+CH3COO]-

1093.5437

317.0

[M+Na-2H]-

1055.5045

336.3

[M]+

1034.5293

315.3

[M]-

1034.5303

315.3

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

Asparagoside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe