Milbemycin a3 (C31H44O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2(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)O[C@@H]1C

InChI

InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1

InChIKey

ZLBGSRMUSVULIE-GSMJGMFJSA-N

Compound name

(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[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]+	529.315976	229.2
[M+Na]+	551.297918	233.2
[M-H]-	527.301424	232.9
[M+NH4]+	546.342523	235.3
[M+K]+	567.271858	233.8
[M+H-H2O]+	511.305960	226.6
[M+HCOO]-	573.306901	226.4
[M+CH3COO]-	587.322551	233.1
[M+Na-2H]-	549.283366	225.0
[M]+	528.30815142	224.7
[M]-	528.30924858	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.315976

229.2

[M+Na]+

551.297918

233.2

[M-H]-

527.301424

232.9

[M+NH4]+

546.342523

235.3

[M+K]+

567.271858

233.8

[M+H-H2O]+

511.305960

226.6

[M+HCOO]-

573.306901

226.4

[M+CH3COO]-

587.322551

233.1

[M+Na-2H]-

549.283366

225.0

[M]+

528.30815142

224.7

[M]-

528.30924858

224.7

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

Milbemycin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe