PubChemLite - Sesaminol glucosyl-(1->2)-glucoside (C32H38O17)

Structural Information

Molecular Formula

SMILES

C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OCO4)C(O1)C7=CC8=C(C=C7)OCO8

InChI

InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2

InChIKey

TUTPGZDOPYRLSX-UHFFFAOYSA-N

Compound name

2-[2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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]+	695.21818	253.7
[M+Na]+	717.20012	252.8
[M-H]-	693.20362	252.1
[M+NH4]+	712.24472	255.7
[M+K]+	733.17406	273.0
[M+H-H2O]+	677.20816	256.4
[M+HCOO]-	739.20910	256.8
[M+CH3COO]-	753.22475	260.1
[M+Na-2H]-	715.18557	266.2
[M]+	694.21035	258.8
[M]-	694.21145	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.21818

253.7

[M+Na]+

717.20012

252.8

[M-H]-

693.20362

252.1

[M+NH4]+

712.24472

255.7

[M+K]+

733.17406

273.0

[M+H-H2O]+

677.20816

256.4

[M+HCOO]-

739.20910

256.8

[M+CH3COO]-

753.22475

260.1

[M+Na-2H]-

715.18557

266.2

[M]+

694.21035

258.8

[M]-

694.21145

258.8

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

Sesaminol glucosyl-(1->2)-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe