PubChemLite - 1355683-67-8 (C22H32O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O8/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/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26)/t14-,15+,18-,19-,22-/m1/s1

InChIKey

QPIALCPOHJUWED-PVIPAOTJSA-N

Compound name

(8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynonanoic 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]+	425.21700	201.1
[M+Na]+	447.19894	202.3
[M-H]-	423.20244	202.9
[M+NH4]+	442.24354	207.1
[M+K]+	463.17288	201.6
[M+H-H2O]+	407.20698	192.8
[M+HCOO]-	469.20792	211.8
[M+CH3COO]-	483.22357	222.8
[M+Na-2H]-	445.18439	196.1
[M]+	424.20917	203.7
[M]-	424.21027	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21700

201.1

[M+Na]+

447.19894

202.3

[M-H]-

423.20244

202.9

[M+NH4]+

442.24354

207.1

[M+K]+

463.17288

201.6

[M+H-H2O]+

407.20698

192.8

[M+HCOO]-

469.20792

211.8

[M+CH3COO]-

483.22357

222.8

[M+Na-2H]-

445.18439

196.1

[M]+

424.20917

203.7

[M]-

424.21027

203.7

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

1355683-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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