PubChemLite - Kessoglycol diacetate (C19H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3C[C@@H]([C@]2(OC3(C)C)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C19H30O5/c1-10-7-15(22-11(2)20)17-14(10)8-13-9-16(23-12(3)21)19(17,6)24-18(13,4)5/h10,13-17H,7-9H2,1-6H3/t10-,13+,14-,15-,16+,17+,19-/m1/s1

InChIKey

YPCIAFXRRZBUAF-AWNRREFMSA-N

Compound name

[(1S,2S,3R,5R,6R,8S,11S)-11-acetyloxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate

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]+	339.21660	163.0
[M+Na]+	361.19854	165.5
[M+NH4]+	356.24314	169.9
[M+K]+	377.17248	164.2
[M-H]-	337.20204	160.6
[M+Na-2H]-	359.18399	160.2
[M]+	338.20877	162.7
[M]-	338.20987	162.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.21660

163.0

[M+Na]+

361.19854

165.5

[M+NH4]+

356.24314

169.9

[M+K]+

377.17248

164.2

[M-H]-

337.20204

160.6

[M+Na-2H]-

359.18399

160.2

[M]+

338.20877

162.7

[M]-

338.20987

162.7

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

Kessoglycol diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe