PubChemLite - Milbemycin alpha7 (C39H58O10)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)C/C=C(/CC(/C=C/C=C/4\COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)\C)CC)C

InChI

InChI=1S/C39H58O10/c1-8-10-13-24(5)36(42)47-33-26(7)31(9-2)49-38(34(33)41)20-29-19-28(48-38)16-15-23(4)17-22(3)12-11-14-27-21-45-35-32(40)25(6)18-30(37(43)46-29)39(27,35)44/h11-12,14-15,18,22,24,26,28-35,40-41,44H,8-10,13,16-17,19-21H2,1-7H3/b12-11+,23-15+,27-14+

InChIKey

PBHMHYCTLBOOTP-REDVCPGTSA-N

Compound name

[(10E,14E,16E)-6'-ethyl-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate

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]+	687.41028	268.2
[M+Na]+	709.39222	268.2
[M-H]-	685.39572	269.3
[M+NH4]+	704.43682	266.9
[M+K]+	725.36616	271.0
[M+H-H2O]+	669.40026	266.6
[M+HCOO]-	731.40120	259.3
[M+CH3COO]-	745.41685	272.9
[M+Na-2H]-	707.37767	287.3
[M]+	686.40245	267.9
[M]-	686.40355	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.41028

268.2

[M+Na]+

709.39222

268.2

[M-H]-

685.39572

269.3

[M+NH4]+

704.43682

266.9

[M+K]+

725.36616

271.0

[M+H-H2O]+

669.40026

266.6

[M+HCOO]-

731.40120

259.3

[M+CH3COO]-

745.41685

272.9

[M+Na-2H]-

707.37767

287.3

[M]+

686.40245

267.9

[M]-

686.40355

267.9

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

Milbemycin alpha7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe