PubChemLite - Trimethyl(propoxy)[?] (C18H30O5)

Structural Information

Molecular Formula

SMILES

CCCO[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/C18H30O5/c1-5-10-19-15-12(3)14-7-6-11(2)13-8-9-17(4)21-16(20-15)18(13,14)23-22-17/h11-16H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17?,18-/m1/s1

InChIKey

IKGLDGLQHQRTSN-UDGWVSFWSA-N

Compound name

(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-propoxy-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]+	327.21660	171.0
[M+Na]+	349.19854	177.9
[M-H]-	325.20204	176.2
[M+NH4]+	344.24314	187.0
[M+K]+	365.17248	175.8
[M+H-H2O]+	309.20658	168.5
[M+HCOO]-	371.20752	174.1
[M+CH3COO]-	385.22317	179.1
[M+Na-2H]-	347.18399	179.3
[M]+	326.20877	172.6
[M]-	326.20987	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.21660

171.0

[M+Na]+

349.19854

177.9

[M-H]-

325.20204

176.2

[M+NH4]+

344.24314

187.0

[M+K]+

365.17248

175.8

[M+H-H2O]+

309.20658

168.5

[M+HCOO]-

371.20752

174.1

[M+CH3COO]-

385.22317

179.1

[M+Na-2H]-

347.18399

179.3

[M]+

326.20877

172.6

[M]-

326.20987

172.6

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

Trimethyl(propoxy)[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe