PubChemLite - Goyaglycoside e (C42H68O13)

Structural Information

Molecular Formula

SMILES

CC(C/C=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/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3/b14-8+

InChIKey

IZECUWXXDNFCRQ-RIYZIHGNSA-N

Compound name

2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[(E)-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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]+	781.47328	274.0
[M+Na]+	803.45522	276.5
[M-H]-	779.45872	271.7
[M+NH4]+	798.49982	274.9
[M+K]+	819.42916	275.6
[M+H-H2O]+	763.46326	265.9
[M+HCOO]-	825.46420	276.1
[M+CH3COO]-	839.47985	279.2
[M+Na-2H]-	801.44067	291.7
[M]+	780.46545	276.4
[M]-	780.46655	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47328

274.0

[M+Na]+

803.45522

276.5

[M-H]-

779.45872

271.7

[M+NH4]+

798.49982

274.9

[M+K]+

819.42916

275.6

[M+H-H2O]+

763.46326

265.9

[M+HCOO]-

825.46420

276.1

[M+CH3COO]-

839.47985

279.2

[M+Na-2H]-

801.44067

291.7

[M]+

780.46545

276.4

[M]-

780.46655

276.4

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

Goyaglycoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe