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]+	327.216596	145.2
[M+Na]+	349.198538	145.9
[M-H]-	325.202044	145.1
[M+NH4]+	344.243143	145.7
[M+K]+	365.172478	146.0
[M+H-H2O]+	309.206580	143.6
[M+HCOO]-	371.207521	144.5
[M+CH3COO]-	385.223171	144.1
[M+Na-2H]-	347.183986	142.6
[M]+	326.20877142	144.8
[M]-	326.20986858	144.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.216596

145.2

[M+Na]+

349.198538

145.9

[M-H]-

325.202044

145.1

[M+NH4]+

344.243143

145.7

[M+K]+

365.172478

146.0

[M+H-H2O]+

309.206580

143.6

[M+HCOO]-

371.207521

144.5

[M+CH3COO]-

385.223171

144.1

[M+Na-2H]-

347.183986

142.6

[M]+

326.20877142

144.8

[M]-

326.20986858

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