PubChemLite - 1355681-25-2 (C22H30O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O)O)OC(=O)C2=CC=C(C=C2)O

InChI

InChI=1S/C22H30O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26)/b8-6+/t14-,15+,18-,19-,22-/m1/s1

InChIKey

BJUWUCQZCXGYNI-NJABCCJWSA-N

Compound name

(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic 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]+	423.20134	200.0
[M+Na]+	445.18328	201.5
[M-H]-	421.18678	201.8
[M+NH4]+	440.22788	206.1
[M+K]+	461.15722	200.3
[M+H-H2O]+	405.19132	191.8
[M+HCOO]-	467.19226	210.9
[M+CH3COO]-	481.20791	221.5
[M+Na-2H]-	443.16873	195.0
[M]+	422.19351	201.8
[M]-	422.19461	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.20134

200.0

[M+Na]+

445.18328

201.5

[M-H]-

421.18678

201.8

[M+NH4]+

440.22788

206.1

[M+K]+

461.15722

200.3

[M+H-H2O]+

405.19132

191.8

[M+HCOO]-

467.19226

210.9

[M+CH3COO]-

481.20791

221.5

[M+Na-2H]-

443.16873

195.0

[M]+

422.19351

201.8

[M]-

422.19461

201.8

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

1355681-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe