11-dehydro-15-oxo spinosyn macrolactone (C24H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O5/c1-3-21-15-12-17-23(27)19(2)22(26)16-10-7-9-14-20(25)13-8-5-4-6-11-18-24(28)29-21/h4-11,16,18-21,23,25,27H,3,12-15,17H2,1-2H3/b6-4+,8-5+,9-7-,16-10+,18-11+/t19-,20+,21-,23-/m0/s1

InChIKey

JEKALMRMHDPSQK-UFLMJPHWSA-N

Compound name

(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-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]+	403.247906	195.5
[M+Na]+	425.229848	199.2
[M-H]-	401.233354	197.6
[M+NH4]+	420.274453	200.6
[M+K]+	441.203788	196.7
[M+H-H2O]+	385.237890	192.8
[M+HCOO]-	447.238831	208.2
[M+CH3COO]-	461.254481	207.6
[M+Na-2H]-	423.215296	192.0
[M]+	402.24008142	187.8
[M]-	402.24117858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.247906

195.5

[M+Na]+

425.229848

199.2

[M-H]-

401.233354

197.6

[M+NH4]+

420.274453

200.6

[M+K]+

441.203788

196.7

[M+H-H2O]+

385.237890

192.8

[M+HCOO]-

447.238831

208.2

[M+CH3COO]-

461.254481

207.6

[M+Na-2H]-

423.215296

192.0

[M]+

402.24008142

187.8

[M]-

402.24117858

187.8

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

11-dehydro-15-oxo spinosyn macrolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe