PubChemLite - 9049-76-7 (C31H56O22)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCC(C)(CO)O)O)O)O)O

InChI

InChI=1S/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3

InChIKey

VYIPQJQYDCRXMM-UHFFFAOYSA-N

Compound name

5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

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]+	781.33358	259.9
[M+Na]+	803.31552	258.7
[M-H]-	779.31902	253.5
[M+NH4]+	798.36012	258.9
[M+K]+	819.28946	258.0
[M+H-H2O]+	763.32356	257.4
[M+HCOO]-	825.32450	260.3
[M+CH3COO]-	839.34015	263.9
[M+Na-2H]-	801.30097	286.2
[M]+	780.32575	254.4
[M]-	780.32685	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.33358

259.9

[M+Na]+

803.31552

258.7

[M-H]-

779.31902

253.5

[M+NH4]+

798.36012

258.9

[M+K]+

819.28946

258.0

[M+H-H2O]+

763.32356

257.4

[M+HCOO]-

825.32450

260.3

[M+CH3COO]-

839.34015

263.9

[M+Na-2H]-

801.30097

286.2

[M]+

780.32575

254.4

[M]-

780.32685

254.4

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

9049-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe