PubChemLite - Ns00117241 (C18H30O5)

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@](CCC3)(OO4)C)C)C

InChI

InChI=1S/C18H30O5/c1-5-19-15-12(3)14-9-8-11(2)13-7-6-10-17(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

AGXLQRPCBKYRSR-JWETUGRJSA-N

Compound name

(1S,5S,6R,9S,10R,11S,13R,14S)-11-ethoxy-1,6,10-trimethyl-12,15,16,17-tetraoxatetracyclo[11.3.1.05,14.09,14]heptadecane

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	145.2
[M+Na]+	349.19854	145.9
[M-H]-	325.20204	145.1
[M+NH4]+	344.24314	145.7
[M+K]+	365.17248	146.0
[M+H-H2O]+	309.20658	143.6
[M+HCOO]-	371.20752	144.5
[M+CH3COO]-	385.22317	144.1
[M+Na-2H]-	347.18399	142.6
[M]+	326.20877	144.8
[M]-	326.20987	144.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.21660

145.2

[M+Na]+

349.19854

145.9

[M-H]-

325.20204

145.1

[M+NH4]+

344.24314

145.7

[M+K]+

365.17248

146.0

[M+H-H2O]+

309.20658

143.6

[M+HCOO]-

371.20752

144.5

[M+CH3COO]-

385.22317

144.1

[M+Na-2H]-

347.18399

142.6

[M]+

326.20877

144.8

[M]-

326.20987

144.8

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

Ns00117241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe