PubChemLite - (6r)-6-benzyloxy-2,2-dimethyl-5-octadecyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (C32H54O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC1[C@H](C2C(O1)OC(O2)(C)C)OCC3=CC=CC=C3

InChI

InChI=1S/C32H54O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-29(33-26-27-23-20-19-21-24-27)30-31(34-28)36-32(2,3)35-30/h19-21,23-24,28-31H,4-18,22,25-26H2,1-3H3/t28?,29-,30?,31?/m1/s1

InChIKey

KEORGRHLSAVGEA-DZDFRZAMSA-N

Compound name

(6R)-2,2-dimethyl-5-octadecyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

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]+	503.40950	236.7
[M+Na]+	525.39144	237.2
[M-H]-	501.39494	242.7
[M+NH4]+	520.43604	246.1
[M+K]+	541.36538	234.5
[M+H-H2O]+	485.39948	229.7
[M+HCOO]-	547.40042	249.5
[M+CH3COO]-	561.41607	244.7
[M+Na-2H]-	523.37689	231.5
[M]+	502.40167	246.6
[M]-	502.40277	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.40950

236.7

[M+Na]+

525.39144

237.2

[M-H]-

501.39494

242.7

[M+NH4]+

520.43604

246.1

[M+K]+

541.36538

234.5

[M+H-H2O]+

485.39948

229.7

[M+HCOO]-

547.40042

249.5

[M+CH3COO]-

561.41607

244.7

[M+Na-2H]-

523.37689

231.5

[M]+

502.40167

246.6

[M]-

502.40277

246.6

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

(6r)-6-benzyloxy-2,2-dimethyl-5-octadecyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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