PubChemLite - 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]+	571.32658	239.5
[M+Na]+	593.30852	243.3
[M-H]-	569.31202	241.5
[M+NH4]+	588.35312	244.7
[M+K]+	609.28246	242.8
[M+H-H2O]+	553.31656	237.3
[M+HCOO]-	615.31750	235.4
[M+CH3COO]-	629.33315	242.2
[M+Na-2H]-	591.29397	233.5
[M]+	570.31875	235.2
[M]-	570.31985	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.32658

239.5

[M+Na]+

593.30852

243.3

[M-H]-

569.31202

241.5

[M+NH4]+

588.35312

244.7

[M+K]+

609.28246

242.8

[M+H-H2O]+

553.31656

237.3

[M+HCOO]-

615.31750

235.4

[M+CH3COO]-

629.33315

242.2

[M+Na-2H]-

591.29397

233.5

[M]+

570.31875

235.2

[M]-

570.31985

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