PubChemLite - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) (C32H38O17)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(C3C2C(=O)OCC4(C(C(C(O4)CO)OC3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O

InChI

InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

InChIKey

TVWBWDIJOLFFCK-UHFFFAOYSA-N

Compound name

14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9,12-trioxatricyclo[9.2.1.04,7]tetradecane-3,8-dione

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	267.6
[M+Na]+	717.20012	270.6
[M-H]-	693.20362	263.1
[M+NH4]+	712.24472	267.8
[M+K]+	733.17406	264.5
[M+H-H2O]+	677.20816	256.7
[M+HCOO]-	739.20910	269.0
[M+CH3COO]-	753.22475	272.2
[M+Na-2H]-	715.18557	283.5
[M]+	694.21035	271.2
[M]-	694.21145	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.21818

267.6

[M+Na]+

717.20012

270.6

[M-H]-

693.20362

263.1

[M+NH4]+

712.24472

267.8

[M+K]+

733.17406

264.5

[M+H-H2O]+

677.20816

256.7

[M+HCOO]-

739.20910

269.0

[M+CH3COO]-

753.22475

272.2

[M+Na-2H]-

715.18557

283.5

[M]+

694.21035

271.2

[M]-

694.21145

271.2

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

Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe