PubChemLite - 117621-64-4 (C22H23ClO5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H](O[C@@H](O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)C/C=C\CCC(=O)O

InChI

InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)/b2-1-/t15-,21+,22+/m0/s1

InChIKey

WHUIENZXNGAHQI-YGPRPMEGSA-N

Compound name

(Z)-6-[(2R,4R,5S)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-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]+	403.13068	196.8
[M+Na]+	425.11262	201.9
[M-H]-	401.11612	204.3
[M+NH4]+	420.15722	204.1
[M+K]+	441.08656	197.6
[M+H-H2O]+	385.12066	188.4
[M+HCOO]-	447.12160	206.4
[M+CH3COO]-	461.13725	216.3
[M+Na-2H]-	423.09807	196.2
[M]+	402.12285	198.4
[M]-	402.12395	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13068

196.8

[M+Na]+

425.11262

201.9

[M-H]-

401.11612

204.3

[M+NH4]+

420.15722

204.1

[M+K]+

441.08656

197.6

[M+H-H2O]+

385.12066

188.4

[M+HCOO]-

447.12160

206.4

[M+CH3COO]-

461.13725

216.3

[M+Na-2H]-

423.09807

196.2

[M]+

402.12285

198.4

[M]-

402.12395

198.4

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

117621-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe