PubChemLite - 952068-57-4 (C19H24O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

InChIKey

XAIUTKHLNZBMEG-HUNOYVTQSA-N

Compound name

2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic 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]+	461.12898	194.1
[M+Na]+	483.11092	194.3
[M-H]-	459.11442	191.2
[M+NH4]+	478.15552	195.3
[M+K]+	499.08486	196.4
[M+H-H2O]+	443.11896	186.7
[M+HCOO]-	505.11990	199.1
[M+CH3COO]-	519.13555	220.9
[M+Na-2H]-	481.09637	191.6
[M]+	460.12115	195.1
[M]-	460.12225	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.12898

194.1

[M+Na]+

483.11092

194.3

[M-H]-

459.11442

191.2

[M+NH4]+

478.15552

195.3

[M+K]+

499.08486

196.4

[M+H-H2O]+

443.11896

186.7

[M+HCOO]-

505.11990

199.1

[M+CH3COO]-

519.13555

220.9

[M+Na-2H]-

481.09637

191.6

[M]+

460.12115

195.1

[M]-

460.12225

195.1

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

952068-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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