PubChemLite - Goyaglycoside a (C37H60O9)

Structural Information

Molecular Formula

SMILES

CC(C/C=C/C(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C

InChI

InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+

InChIKey

VTWHHBJKZZJDQM-OQLLNIDSSA-N

Compound name

2-(hydroxymethyl)-6-[[8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-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]+	649.43098	249.3
[M+Na]+	671.41292	249.9
[M-H]-	647.41642	251.0
[M+NH4]+	666.45752	260.6
[M+K]+	687.38686	248.9
[M+H-H2O]+	631.42096	246.9
[M+HCOO]-	693.42190	239.9
[M+CH3COO]-	707.43755	264.9
[M+Na-2H]-	669.39837	246.3
[M]+	648.42315	249.0
[M]-	648.42425	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.43098

249.3

[M+Na]+

671.41292

249.9

[M-H]-

647.41642

251.0

[M+NH4]+

666.45752

260.6

[M+K]+

687.38686

248.9

[M+H-H2O]+

631.42096

246.9

[M+HCOO]-

693.42190

239.9

[M+CH3COO]-

707.43755

264.9

[M+Na-2H]-

669.39837

246.3

[M]+

648.42315

249.0

[M]-

648.42425

249.0

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

Goyaglycoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe