PubChemLite - Milbemycin beta2 (C33H50O7)

Structural Information

Molecular Formula

SMILES

CCC1C(CCC2(O1)CC3CC(O2)C/C=C(\CC(/C=C/C=C(\C4(CC(C(=CC4C(=O)O3)C)OC)O)/CO)C)/C)C

InChI

InChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3/b9-8+,22-11-,25-10-

InChIKey

PGFGQERXTDRVHO-SVHMSXJUSA-N

Compound name

(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-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]+	559.36293	233.2
[M+Na]+	581.34487	242.4
[M+NH4]+	576.38947	240.1
[M+K]+	597.31881	233.1
[M-H]-	557.34837	239.8
[M+Na-2H]-	579.33032	232.7
[M]+	558.35510	236.3
[M]-	558.35620	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.36293

233.2

[M+Na]+

581.34487

242.4

[M+NH4]+

576.38947

240.1

[M+K]+

597.31881

233.1

[M-H]-

557.34837

239.8

[M+Na-2H]-

579.33032

232.7

[M]+

558.35510

236.3

[M]-

558.35620

236.3

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

Milbemycin beta2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe