PubChemLite - 9045-28-7 (C29H50O21)

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)OC(=O)C)O)O)O)O

InChI

InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3

InChIKey

MKRNVBXERAPZOP-UHFFFAOYSA-N

Compound name

[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate

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]+	735.29178	254.5
[M+Na]+	757.27372	253.5
[M+NH4]+	752.31832	253.6
[M+K]+	773.24766	260.0
[M-H]-	733.27722	246.9
[M+Na-2H]-	755.25917	275.6
[M]+	734.28395	251.9
[M]-	734.28505	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.29178

254.5

[M+Na]+

757.27372

253.5

[M+NH4]+

752.31832

253.6

[M+K]+

773.24766

260.0

[M-H]-

733.27722

246.9

[M+Na-2H]-

755.25917

275.6

[M]+

734.28395

251.9

[M]-

734.28505

251.9

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

9045-28-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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