PubChemLite - 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]+	415.21150	207.4
[M+Na]+	437.19344	212.5
[M-H]-	413.19694	217.5
[M+NH4]+	432.23804	212.1
[M+K]+	453.16738	213.2
[M+H-H2O]+	397.20148	198.1
[M+HCOO]-	459.20242	215.2
[M+CH3COO]-	473.21807	227.1
[M+Na-2H]-	435.17889	206.0
[M]+	414.20367	208.7
[M]-	414.20477	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21150

207.4

[M+Na]+

437.19344

212.5

[M-H]-

413.19694

217.5

[M+NH4]+

432.23804

212.1

[M+K]+

453.16738

213.2

[M+H-H2O]+

397.20148

198.1

[M+HCOO]-

459.20242

215.2

[M+CH3COO]-

473.21807

227.1

[M+Na-2H]-

435.17889

206.0

[M]+

414.20367

208.7

[M]-

414.20477

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

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