PubChemLite - Goshonoside f4 (C32H54O12)

Structural Information

Molecular Formula

SMILES

C/C(=C/COC1C(C(C(C(O1)CO)O)O)O)/CCC2C(=C)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C

InChI

InChI=1S/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-

InChIKey

YQDMUEBOTCUADA-YVLHZVERSA-N

Compound name

2-[(Z)-5-[5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-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]+	631.36878	234.5
[M+Na]+	653.35072	236.1
[M-H]-	629.35422	228.1
[M+NH4]+	648.39532	234.1
[M+K]+	669.32466	230.4
[M+H-H2O]+	613.35876	224.0
[M+HCOO]-	675.35970	236.2
[M+CH3COO]-	689.37535	260.4
[M+Na-2H]-	651.33617	259.7
[M]+	630.36095	235.6
[M]-	630.36205	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.36878

234.5

[M+Na]+

653.35072

236.1

[M-H]-

629.35422

228.1

[M+NH4]+

648.39532

234.1

[M+K]+

669.32466

230.4

[M+H-H2O]+

613.35876

224.0

[M+HCOO]-

675.35970

236.2

[M+CH3COO]-

689.37535

260.4

[M+Na-2H]-

651.33617

259.7

[M]+

630.36095

235.6

[M]-

630.36205

235.6

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

Goshonoside f4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe