PubChemLite - Parishin e (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	196.0
[M+Na]+	483.11092	198.6
[M+NH4]+	478.15552	193.9
[M+K]+	499.08486	203.1
[M-H]-	459.11442	190.7
[M+Na-2H]-	481.09637	191.4
[M]+	460.12115	193.7
[M]-	460.12225	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.12898

196.0

[M+Na]+

483.11092

198.6

[M+NH4]+

478.15552

193.9

[M+K]+

499.08486

203.1

[M-H]-

459.11442

190.7

[M+Na-2H]-

481.09637

191.4

[M]+

460.12115

193.7

[M]-

460.12225

193.7

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

Parishin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe