Di(p-tolylidene)sorbitol (C22H26O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2OC[C@@H](O2)[C@H]([C@@H]([C@@H]3COC(O3)C4=CC=C(C=C4)C)O)O

InChI

InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1

InChIKey

HDUNAIVOFOKALD-RLCYQCIGSA-N

Compound name

(1S,2S)-1-[(4R)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]ethane-1,2-diol

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]+	387.180216	192.6
[M+Na]+	409.162158	196.0
[M-H]-	385.165664	205.1
[M+NH4]+	404.206763	200.2
[M+K]+	425.136098	197.3
[M+H-H2O]+	369.170200	187.2
[M+HCOO]-	431.171141	205.0
[M+CH3COO]-	445.186791	201.8
[M+Na-2H]-	407.147606	188.8
[M]+	386.17239142	193.2
[M]-	386.17348858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.180216

192.6

[M+Na]+

409.162158

196.0

[M-H]-

385.165664

205.1

[M+NH4]+

404.206763

200.2

[M+K]+

425.136098

197.3

[M+H-H2O]+

369.170200

187.2

[M+HCOO]-

431.171141

205.0

[M+CH3COO]-

445.186791

201.8

[M+Na-2H]-

407.147606

188.8

[M]+

386.17239142

193.2

[M]-

386.17348858

193.2

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

Di(p-tolylidene)sorbitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe