PubChemLite - Milbemycin alpha9 (C36H47NO9)

Structural Information

Molecular Formula

SMILES

CC1CCC2(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)OC1C

InChI

InChI=1S/C36H47NO9/c1-21-7-5-8-26-20-42-32-31(38)25(19-43-34(40)30-9-6-14-37-30)16-29(36(26,32)41)33(39)44-28-17-27(11-10-22(2)15-21)46-35(18-28)13-12-23(3)24(4)45-35/h5-10,14,16,21,23-24,27-29,31-32,37-38,41H,11-13,15,17-20H2,1-4H3/b7-5+,22-10+,26-8+

InChIKey

CKRJPYYQWZCUGP-XMZTYCEZSA-N

Compound name

[(10E,14E,16E)-21,24-dihydroxy-5',6',11,13-tetramethyl-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]+	638.33238	245.3
[M+Na]+	660.31432	246.4
[M-H]-	636.31782	249.5
[M+NH4]+	655.35892	245.7
[M+K]+	676.28826	248.0
[M+H-H2O]+	620.32236	243.3
[M+HCOO]-	682.32330	239.7
[M+CH3COO]-	696.33895	246.7
[M+Na-2H]-	658.29977	237.3
[M]+	637.32455	241.4
[M]-	637.32565	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.33238

245.3

[M+Na]+

660.31432

246.4

[M-H]-

636.31782

249.5

[M+NH4]+

655.35892

245.7

[M+K]+

676.28826

248.0

[M+H-H2O]+

620.32236

243.3

[M+HCOO]-

682.32330

239.7

[M+CH3COO]-

696.33895

246.7

[M+Na-2H]-

658.29977

237.3

[M]+

637.32455

241.4

[M]-

637.32565

241.4

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

Milbemycin alpha9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe