Dimethyldibenzylidene sorbitol (C24H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1

InChIKey

YWEWWNPYDDHZDI-JJKKTNRVSA-N

Compound name

(1R)-1-[(4R,4aR,8aS)-2,6-bis(3,4-dimethylphenyl)-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]+	415.211496	207.4
[M+Na]+	437.193438	212.5
[M-H]-	413.196944	217.5
[M+NH4]+	432.238043	212.1
[M+K]+	453.167378	213.2
[M+H-H2O]+	397.201480	198.1
[M+HCOO]-	459.202421	215.2
[M+CH3COO]-	473.218071	227.1
[M+Na-2H]-	435.178886	206.0
[M]+	414.20367142	208.7
[M]-	414.20476858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.211496

207.4

[M+Na]+

437.193438

212.5

[M-H]-

413.196944

217.5

[M+NH4]+

432.238043

212.1

[M+K]+

453.167378

213.2

[M+H-H2O]+

397.201480

198.1

[M+HCOO]-

459.202421

215.2

[M+CH3COO]-

473.218071

227.1

[M+Na-2H]-

435.178886

206.0

[M]+

414.20367142

208.7

[M]-

414.20476858

208.7

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

Dimethyldibenzylidene sorbitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe