PubChemLite - Milbemycin alpha10 (C37H49NO9)

Structural Information

Molecular Formula

SMILES

CCC1C(CCC2(O1)CC3CC(O2)C/C=C(/CC(/C=C/C=C/4\COC5C4(C(C=C(C5O)COC(=O)C6=CC=CN6)C(=O)O3)O)C)\C)C

InChI

InChI=1S/C37H49NO9/c1-5-31-24(4)13-14-36(47-31)19-28-18-27(46-36)12-11-23(3)16-22(2)8-6-9-26-21-43-33-32(39)25(17-29(34(40)45-28)37(26,33)42)20-44-35(41)30-10-7-15-38-30/h6-11,15,17,22,24,27-29,31-33,38-39,42H,5,12-14,16,18-21H2,1-4H3/b8-6+,23-11+,26-9+

InChIKey

GBWJSZIODNWKON-KZBYIQGYSA-N

Compound name

[(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate

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]+	652.34804	249.2
[M+Na]+	674.32998	249.9
[M-H]-	650.33348	253.1
[M+NH4]+	669.37458	249.0
[M+K]+	690.30392	251.3
[M+H-H2O]+	634.33802	247.0
[M+HCOO]-	696.33896	243.3
[M+CH3COO]-	710.35461	250.2
[M+Na-2H]-	672.31543	240.7
[M]+	651.34021	245.5
[M]-	651.34131	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.34804

249.2

[M+Na]+

674.32998

249.9

[M-H]-

650.33348

253.1

[M+NH4]+

669.37458

249.0

[M+K]+

690.30392

251.3

[M+H-H2O]+

634.33802

247.0

[M+HCOO]-

696.33896

243.3

[M+CH3COO]-

710.35461

250.2

[M+Na-2H]-

672.31543

240.7

[M]+

651.34021

245.5

[M]-

651.34131

245.5

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

Milbemycin alpha10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe