PubChemLite - Milbemycin alpha5 (C38H56O10)

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)C)C

InChI

InChI=1S/C38H56O10/c1-8-9-12-23(4)35(41)46-32-25(6)26(7)47-37(33(32)40)19-29-18-28(48-37)15-14-22(3)16-21(2)11-10-13-27-20-44-34-31(39)24(5)17-30(36(42)45-29)38(27,34)43/h10-11,13-14,17,21,23,25-26,28-34,39-40,43H,8-9,12,15-16,18-20H2,1-7H3/b11-10+,22-14+,27-13+

InChIKey

NCJRFOYYZWVGGL-UWVNSENWSA-N

Compound name

[(10E,14E,16E)-3',21,24-trihydroxy-5',6',11,13,22-pentamethyl-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]+	673.39458	264.2
[M+Na]+	695.37652	264.6
[M-H]-	671.38002	265.6
[M+NH4]+	690.42112	263.4
[M+K]+	711.35046	267.5
[M+H-H2O]+	655.38456	262.7
[M+HCOO]-	717.38550	255.6
[M+CH3COO]-	731.40115	270.3
[M+Na-2H]-	693.36197	284.7
[M]+	672.38675	263.6
[M]-	672.38785	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.39458

264.2

[M+Na]+

695.37652

264.6

[M-H]-

671.38002

265.6

[M+NH4]+

690.42112

263.4

[M+K]+

711.35046

267.5

[M+H-H2O]+

655.38456

262.7

[M+HCOO]-

717.38550

255.6

[M+CH3COO]-

731.40115

270.3

[M+Na-2H]-

693.36197

284.7

[M]+

672.38675

263.6

[M]-

672.38785

263.6

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

Milbemycin alpha5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe