PubChemLite - Cellulose, carboxymethyl methyl ether (C18H32O14)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)OC)OC2(C(OC(C(C2OCC(=O)O)OC)O)CO)OC)CO

InChI

InChI=1S/C18H32O14/c1-25-12-8(5-19)30-17(13(26-2)11(12)23)32-18(28-4)9(6-20)31-16(24)14(27-3)15(18)29-7-10(21)22/h8-9,11-17,19-20,23-24H,5-7H2,1-4H3,(H,21,22)

InChIKey

KUSLBPYBXHLYER-UHFFFAOYSA-N

Compound name

2-[6-hydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-2-yl]oxy-2-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxyacetic acid

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]+	473.18648	197.1
[M+Na]+	495.16842	199.0
[M-H]-	471.17192	197.5
[M+NH4]+	490.21302	200.8
[M+K]+	511.14236	204.3
[M+H-H2O]+	455.17646	190.5
[M+HCOO]-	517.17740	203.3
[M+CH3COO]-	531.19305	229.1
[M+Na-2H]-	493.15387	195.7
[M]+	472.17865	204.7
[M]-	472.17975	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18648

197.1

[M+Na]+

495.16842

199.0

[M-H]-

471.17192

197.5

[M+NH4]+

490.21302

200.8

[M+K]+

511.14236

204.3

[M+H-H2O]+

455.17646

190.5

[M+HCOO]-

517.17740

203.3

[M+CH3COO]-

531.19305

229.1

[M+Na-2H]-

493.15387

195.7

[M]+

472.17865

204.7

[M]-

472.17975

204.7

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

Cellulose, carboxymethyl methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe