Di-p-methylbenzylidenesorbitol (C22H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)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

LQAFKEDMOAMGAK-RLCYQCIGSA-N

Compound name

(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-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	196.3
[M+Na]+	409.162158	200.5
[M-H]-	385.165664	206.0
[M+NH4]+	404.206763	201.6
[M+K]+	425.136098	201.4
[M+H-H2O]+	369.170200	187.1
[M+HCOO]-	431.171141	204.9
[M+CH3COO]-	445.186791	204.3
[M+Na-2H]-	407.147606	197.4
[M]+	386.17239142	196.0
[M]-	386.17348858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.180216

196.3

[M+Na]+

409.162158

200.5

[M-H]-

385.165664

206.0

[M+NH4]+

404.206763

201.6

[M+K]+

425.136098

201.4

[M+H-H2O]+

369.170200

187.1

[M+HCOO]-

431.171141

204.9

[M+CH3COO]-

445.186791

204.3

[M+Na-2H]-

407.147606

197.4

[M]+

386.17239142

196.0

[M]-

386.17348858

196.0

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

Di-p-methylbenzylidenesorbitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe