Methyl (5z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate (C18H26O11)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC

InChI

InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-

InChIKey

KYVUMEGNMQDSHO-YWEYNIOJSA-N

Compound name

methyl (5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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]+	419.154796	192.1
[M+Na]+	441.136738	195.4
[M-H]-	417.140244	194.3
[M+NH4]+	436.181343	197.0
[M+K]+	457.110678	197.3
[M+H-H2O]+	401.144780	184.9
[M+HCOO]-	463.145721	200.5
[M+CH3COO]-	477.161371	219.7
[M+Na-2H]-	439.122186	188.0
[M]+	418.14697142	195.1
[M]-	418.14806858	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.154796

192.1

[M+Na]+

441.136738

195.4

[M-H]-

417.140244

194.3

[M+NH4]+

436.181343

197.0

[M+K]+

457.110678

197.3

[M+H-H2O]+

401.144780

184.9

[M+HCOO]-

463.145721

200.5

[M+CH3COO]-

477.161371

219.7

[M+Na-2H]-

439.122186

188.0

[M]+

418.14697142

195.1

[M]-

418.14806858

195.1

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

Methyl (5z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe