15-oxo spinosyn macrolactone (C24H36O6)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CCC[C@@H]([C@H](C(=O)C/C=C/[C@@H](C[C@@H](C/C=C/C=C/C=C/C(=O)O1)O)O)C)O

InChI

InChI=1S/C24H36O6/c1-3-21-13-10-15-23(28)18(2)22(27)14-9-12-20(26)17-19(25)11-7-5-4-6-8-16-24(29)30-21/h4-9,12,16,18-21,23,25-26,28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,23-/m0/s1

InChIKey

ILKUAQQLYUILBR-OCDAIGKOSA-N

Compound name

(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione

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]+	421.258476	200.3
[M+Na]+	443.240418	203.2
[M-H]-	419.243924	201.0
[M+NH4]+	438.285023	204.0
[M+K]+	459.214358	200.9
[M+H-H2O]+	403.248460	197.9
[M+HCOO]-	465.249401	210.2
[M+CH3COO]-	479.265051	209.5
[M+Na-2H]-	441.225866	194.9
[M]+	420.25065142	191.3
[M]-	420.25174858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.258476

200.3

[M+Na]+

443.240418

203.2

[M-H]-

419.243924

201.0

[M+NH4]+

438.285023

204.0

[M+K]+

459.214358

200.9

[M+H-H2O]+

403.248460

197.9

[M+HCOO]-

465.249401

210.2

[M+CH3COO]-

479.265051

209.5

[M+Na-2H]-

441.225866

194.9

[M]+

420.25065142

191.3

[M]-

420.25174858

191.3

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

15-oxo spinosyn macrolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe