2-[[2-carboxy-2-[[2-carboxy-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-hydroxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid (C15H26O13)

Structural Information

Molecular Formula

SMILES

C(C(CO)(COCC(CO)(COCC(CO)(CO)C(=O)O)C(=O)O)C(=O)O)O

InChI

InChI=1S/C15H26O13/c16-1-13(2-17,10(21)22)6-27-8-15(5-20,12(25)26)9-28-7-14(3-18,4-19)11(23)24/h16-20H,1-9H2,(H,21,22)(H,23,24)(H,25,26)

InChIKey

WKMRWSBEIJMKHZ-UHFFFAOYSA-N

Compound name

2-[[2-carboxy-2-[[2-carboxy-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-hydroxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic 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]+	415.144606	179.9
[M+Na]+	437.126548	176.1
[M-H]-	413.130054	183.0
[M+NH4]+	432.171153	176.7
[M+K]+	453.100488	173.2
[M+H-H2O]+	397.134590	169.9
[M+HCOO]-	459.135531	181.1
[M+CH3COO]-	473.151181	206.3
[M+Na-2H]-	435.111996	166.9
[M]+	414.13678142	178.2
[M]-	414.13787858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.144606

179.9

[M+Na]+

437.126548

176.1

[M-H]-

413.130054

183.0

[M+NH4]+

432.171153

176.7

[M+K]+

453.100488

173.2

[M+H-H2O]+

397.134590

169.9

[M+HCOO]-

459.135531

181.1

[M+CH3COO]-

473.151181

206.3

[M+Na-2H]-

435.111996

166.9

[M]+

414.13678142

178.2

[M]-

414.13787858

178.2

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

2-[[2-carboxy-2-[[2-carboxy-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-hydroxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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