Spinosyn tricyclic macrolactone (C24H34O5)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CCC[C@@H]([C@H](C(=O)/C=C/[C@H]2[C@@H]3C[C@@H](C[C@H]3C=C[C@H]2/C=C/C(=O)O1)O)C)O

InChI

InChI=1S/C24H34O5/c1-3-19-5-4-6-22(26)15(2)23(27)11-10-20-16(9-12-24(28)29-19)7-8-17-13-18(25)14-21(17)20/h7-12,15-22,25-26H,3-6,13-14H2,1-2H3/b11-10+,12-9+/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1

InChIKey

BINMOURRBYQUKD-MBPIVLONSA-N

Compound name

(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-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	196.1
[M+Na]+	425.229848	200.3
[M-H]-	401.233354	197.6
[M+NH4]+	420.274453	205.7
[M+K]+	441.203788	197.1
[M+H-H2O]+	385.237890	194.5
[M+HCOO]-	447.238831	204.6
[M+CH3COO]-	461.254481	214.7
[M+Na-2H]-	423.215296	190.7
[M]+	402.24008142	188.7
[M]-	402.24117858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.247906

196.1

[M+Na]+

425.229848

200.3

[M-H]-

401.233354

197.6

[M+NH4]+

420.274453

205.7

[M+K]+

441.203788

197.1

[M+H-H2O]+

385.237890

194.5

[M+HCOO]-

447.238831

204.6

[M+CH3COO]-

461.254481

214.7

[M+Na-2H]-

423.215296

190.7

[M]+

402.24008142

188.7

[M]-

402.24117858

188.7

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

Spinosyn tricyclic macrolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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