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	245.3
[M+Na]+	653.35072	238.7
[M+NH4]+	648.39532	246.6
[M+K]+	669.32466	243.0
[M-H]-	629.35422	244.8
[M+Na-2H]-	651.33617	256.3
[M]+	630.36095	244.5
[M]-	630.36205	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.36878

245.3

[M+Na]+

653.35072

238.7

[M+NH4]+

648.39532

246.6

[M+K]+

669.32466

243.0

[M-H]-

629.35422

244.8

[M+Na-2H]-

651.33617

256.3

[M]+

630.36095

244.5

[M]-

630.36205

244.5

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