Spinosyn macrolactone (C24H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H38O6/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/h4-9,12,16,18-23,25-28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,22+,23-/m0/s1

InChIKey

FNIKCWYOGPPYQT-ZGLMDMDISA-N

Compound name

(3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one

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]+	423.274126	202.3
[M+Na]+	445.256068	204.5
[M-H]-	421.259574	201.6
[M+NH4]+	440.300673	205.3
[M+K]+	461.230008	202.0
[M+H-H2O]+	405.264110	200.0
[M+HCOO]-	467.265051	210.4
[M+CH3COO]-	481.280701	208.1
[M+Na-2H]-	443.241516	196.4
[M]+	422.26630142	192.2
[M]-	422.26739858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.274126

202.3

[M+Na]+

445.256068

204.5

[M-H]-

421.259574

201.6

[M+NH4]+

440.300673

205.3

[M+K]+

461.230008

202.0

[M+H-H2O]+

405.264110

200.0

[M+HCOO]-

467.265051

210.4

[M+CH3COO]-

481.280701

208.1

[M+Na-2H]-

443.241516

196.4

[M]+

422.26630142

192.2

[M]-

422.26739858

192.2

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

Spinosyn macrolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe