Milbemectin metabolite (C33H46O8)

Structural Information

Molecular Formula

SMILES

CCC1C(CCC2(O1)CC3CC(O2)C/C=C(/CC(/C=C/C=C/4\C(=O)C(C5C4(C(C=C(C5O)C)C(=O)O3)O)O)C)\C)C

InChI

InChI=1S/C33H46O8/c1-6-26-20(4)12-13-32(41-26)17-23-16-22(40-32)11-10-19(3)14-18(2)8-7-9-24-29(35)30(36)27-28(34)21(5)15-25(31(37)39-23)33(24,27)38/h7-10,15,18,20,22-23,25-28,30,34,36,38H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9+

InChIKey

BRHBYTLDUTWJBG-MJXBDMQGSA-N

Compound name

(10E,14E,16Z)-6'-ethyl-19,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7-dioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,18-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]+	571.326576	239.5
[M+Na]+	593.308518	243.3
[M-H]-	569.312024	241.5
[M+NH4]+	588.353123	244.7
[M+K]+	609.282458	242.8
[M+H-H2O]+	553.316560	237.3
[M+HCOO]-	615.317501	235.4
[M+CH3COO]-	629.333151	242.2
[M+Na-2H]-	591.293966	233.5
[M]+	570.31875142	235.2
[M]-	570.31984858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.326576

239.5

[M+Na]+

593.308518

243.3

[M-H]-

569.312024

241.5

[M+NH4]+

588.353123

244.7

[M+K]+

609.282458

242.8

[M+H-H2O]+

553.316560

237.3

[M+HCOO]-

615.317501

235.4

[M+CH3COO]-

629.333151

242.2

[M+Na-2H]-

591.293966

233.5

[M]+

570.31875142

235.2

[M]-

570.31984858

235.2

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

Milbemectin metabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe