PubChemLite - Mulberroside f (C26H30O14)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=C2)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

InChI

InChI=1S/C26H30O14/c27-8-17-19(30)21(32)23(34)25(39-17)36-13-2-1-10-5-15(38-16(10)7-13)11-3-12(29)6-14(4-11)37-26-24(35)22(33)20(31)18(9-28)40-26/h1-7,17-35H,8-9H2/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

InChIKey

YPMOTUXWPXDQDJ-PCIRLDFKSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-benzofuran-6-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]+	567.17088	229.9
[M+Na]+	589.15282	231.2
[M+NH4]+	584.19742	229.8
[M+K]+	605.12676	235.7
[M-H]-	565.15632	223.3
[M+Na-2H]-	587.13827	244.1
[M]+	566.16305	227.8
[M]-	566.16415	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.17088

229.9

[M+Na]+

589.15282

231.2

[M+NH4]+

584.19742

229.8

[M+K]+

605.12676

235.7

[M-H]-

565.15632

223.3

[M+Na-2H]-

587.13827

244.1

[M]+

566.16305

227.8

[M]-

566.16415

227.8

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

Mulberroside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe