Milbemycin a4 (C32H46O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)C

InChI

InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1

InChIKey

VOZIAWLUULBIPN-LRBNAKOISA-N

Compound name

(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-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]+	543.331616	233.5
[M+Na]+	565.313558	237.0
[M-H]-	541.317064	236.9
[M+NH4]+	560.358163	238.9
[M+K]+	581.287498	237.4
[M+H-H2O]+	525.321600	230.6
[M+HCOO]-	587.322541	230.2
[M+CH3COO]-	601.338191	236.8
[M+Na-2H]-	563.299006	228.7
[M]+	542.32379142	229.2
[M]-	542.32488858	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.331616

233.5

[M+Na]+

565.313558

237.0

[M-H]-

541.317064

236.9

[M+NH4]+

560.358163

238.9

[M+K]+

581.287498

237.4

[M+H-H2O]+

525.321600

230.6

[M+HCOO]-

587.322541

230.2

[M+CH3COO]-

601.338191

236.8

[M+Na-2H]-

563.299006

228.7

[M]+

542.32379142

229.2

[M]-

542.32488858

229.2

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

Milbemycin a4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe