PubChemLite - Butoxy(trimethyl)[?] (C19H32O5)

Structural Information

Molecular Formula

SMILES

CCCCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)OC(CC3)(OO4)C)C)C

InChI

InChI=1S/C19H32O5/c1-5-6-11-20-16-13(3)15-8-7-12(2)14-9-10-18(4)22-17(21-16)19(14,15)24-23-18/h12-17H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17-,18?,19-/m1/s1

InChIKey

PSZWWENCWGCVIL-GLNGDZRUSA-N

Compound name

(4S,5R,8S,9R,10S,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

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]+	341.23226	174.9
[M+Na]+	363.21420	181.4
[M-H]-	339.21770	179.9
[M+NH4]+	358.25880	190.4
[M+K]+	379.18814	179.2
[M+H-H2O]+	323.22224	172.2
[M+HCOO]-	385.22318	177.6
[M+CH3COO]-	399.23883	182.6
[M+Na-2H]-	361.19965	182.7
[M]+	340.22443	176.7
[M]-	340.22553	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.23226

174.9

[M+Na]+

363.21420

181.4

[M-H]-

339.21770

179.9

[M+NH4]+

358.25880

190.4

[M+K]+

379.18814

179.2

[M+H-H2O]+

323.22224

172.2

[M+HCOO]-

385.22318

177.6

[M+CH3COO]-

399.23883

182.6

[M+Na-2H]-

361.19965

182.7

[M]+

340.22443

176.7

[M]-

340.22553

176.7

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

Butoxy(trimethyl)[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe