PubChemLite - Arteether (C17H28O5)

Structural Information

Molecular Formula

SMILES

CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C

InChI

InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

InChIKey

NLYNIRQVMRLPIQ-XQLAAWPRSA-N

Compound name

(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-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]+	313.20094	167.1
[M+Na]+	335.18288	174.3
[M-H]-	311.18638	172.5
[M+NH4]+	330.22748	183.6
[M+K]+	351.15682	172.4
[M+H-H2O]+	295.19092	164.7
[M+HCOO]-	357.19186	170.5
[M+CH3COO]-	371.20751	175.6
[M+Na-2H]-	333.16833	175.9
[M]+	312.19311	168.5
[M]-	312.19421	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.20094

167.1

[M+Na]+

335.18288

174.3

[M-H]-

311.18638

172.5

[M+NH4]+

330.22748

183.6

[M+K]+

351.15682

172.4

[M+H-H2O]+

295.19092

164.7

[M+HCOO]-

357.19186

170.5

[M+CH3COO]-

371.20751

175.6

[M+Na-2H]-

333.16833

175.9

[M]+

312.19311

168.5

[M]-

312.19421

168.5

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

Arteether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe