Goyaglycoside f (C42H68O13)

Structural Information

Molecular Formula

SMILES

CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C

InChI

InChI=1S/C42H68O13/c1-21(2)16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)17-22(3)24-10-12-40(7)27-11-13-42-28(41(27,20-51-42)15-14-39(24,40)6)8-9-29(38(42,4)5)55-37-35(50)33(48)31(46)26(19-44)54-37/h11,13,16,22-37,43-50H,8-10,12,14-15,17-20H2,1-7H3

InChIKey

ABQUGMVYQWOOLF-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]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]+	781.473276	274.7
[M+Na]+	803.455218	276.4
[M-H]-	779.458724	273.4
[M+NH4]+	798.499823	275.9
[M+K]+	819.429158	276.1
[M+H-H2O]+	763.463260	266.4
[M+HCOO]-	825.464201	277.0
[M+CH3COO]-	839.479851	280.0
[M+Na-2H]-	801.440666	294.1
[M]+	780.46545142	280.8
[M]-	780.46654858	280.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.473276

274.7

[M+Na]+

803.455218

276.4

[M-H]-

779.458724

273.4

[M+NH4]+

798.499823

275.9

[M+K]+

819.429158

276.1

[M+H-H2O]+

763.463260

266.4

[M+HCOO]-

825.464201

277.0

[M+CH3COO]-

839.479851

280.0

[M+Na-2H]-

801.440666

294.1

[M]+

780.46545142

280.8

[M]-

780.46654858

280.8

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

Goyaglycoside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe