PubChemLite - Goshonoside f6 (C31H52O12)

Structural Information

Molecular Formula

SMILES

C/C(=C\COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)/CCC3C(=C)CCC4C3(CCC(C4(C)CO)O)C

InChI

InChI=1S/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+

InChIKey

NUDLZKKCTSSWNM-MHWRWJLKSA-N

Compound name

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]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]+	617.35318	240.5
[M+Na]+	639.33512	235.7
[M+NH4]+	634.37972	235.5
[M+K]+	655.30906	239.4
[M-H]-	615.33862	239.3
[M+Na-2H]-	637.32057	249.2
[M]+	616.34535	233.5
[M]-	616.34645	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.35318

240.5

[M+Na]+

639.33512

235.7

[M+NH4]+

634.37972

235.5

[M+K]+

655.30906

239.4

[M-H]-

615.33862

239.3

[M+Na-2H]-

637.32057

249.2

[M]+

616.34535

233.5

[M]-

616.34645

233.5

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

Goshonoside f6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe