PubChemLite - Milbemycin beta3 (C31H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2(CC3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/C4=C(C=C(C(=C4)O)C)C(=O)O3)\C)C)\C)O[C@@H]1C

InChI

InChI=1S/C31H42O5/c1-19-8-7-9-22(4)27-17-29(32)23(5)15-28(27)30(33)34-26-16-25(11-10-20(2)14-19)36-31(18-26)13-12-21(3)24(6)35-31/h7-10,15,17,19,21,24-26,32H,11-14,16,18H2,1-6H3/b8-7+,20-10+,22-9+/t19-,21-,24+,25+,26?,31-/m0/s1

InChIKey

PPMBESPRWFQXDF-KEMGXVBCSA-N

Compound name

(5'S,6'R,10E,12E,14R,16E,19R,21R)-7-hydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-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]+	495.31050	226.9
[M+Na]+	517.29244	232.5
[M-H]-	493.29594	231.8
[M+NH4]+	512.33704	231.8
[M+K]+	533.26638	231.6
[M+H-H2O]+	477.30048	221.8
[M+HCOO]-	539.30142	230.2
[M+CH3COO]-	553.31707	232.0
[M+Na-2H]-	515.27789	223.3
[M]+	494.30267	222.8
[M]-	494.30377	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.31050

226.9

[M+Na]+

517.29244

232.5

[M-H]-

493.29594

231.8

[M+NH4]+

512.33704

231.8

[M+K]+

533.26638

231.6

[M+H-H2O]+

477.30048

221.8

[M+HCOO]-

539.30142

230.2

[M+CH3COO]-

553.31707

232.0

[M+Na-2H]-

515.27789

223.3

[M]+

494.30267

222.8

[M]-

494.30377

222.8

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

Milbemycin beta3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe