Asebotoxin ix (C25H38O8)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)C(=C)[C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)O)OC(=O)C

InChI

InChI=1S/C25H38O8/c1-7-18(28)33-20-21(32-13(3)26)25(31)16(10-17(27)22(25,4)5)12(2)14-8-9-15-19(29)24(14,20)11-23(15,6)30/h14-17,19-21,27,29-31H,2,7-11H2,1,3-6H3/t14-,15+,16-,17-,19+,20+,21+,23+,24+,25-/m0/s1

InChIKey

BNSBLRVYQNQNCZ-SGRPXQBNSA-N

Compound name

[(1R,2S,3R,4R,6S,8S,10S,13R,14R,16R)-3-acetyloxy-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-2-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate

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]+	467.263956	207.3
[M+Na]+	489.245898	212.2
[M-H]-	465.249404	207.9
[M+NH4]+	484.290503	226.5
[M+K]+	505.219838	209.3
[M+H-H2O]+	449.253940	207.0
[M+HCOO]-	511.254881	210.1
[M+CH3COO]-	525.270531	230.0
[M+Na-2H]-	487.231346	204.4
[M]+	466.25613142	205.4
[M]-	466.25722858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.263956

207.3

[M+Na]+

489.245898

212.2

[M-H]-

465.249404

207.9

[M+NH4]+

484.290503

226.5

[M+K]+

505.219838

209.3

[M+H-H2O]+

449.253940

207.0

[M+HCOO]-

511.254881

210.1

[M+CH3COO]-

525.270531

230.0

[M+Na-2H]-

487.231346

204.4

[M]+

466.25613142

205.4

[M]-

466.25722858

205.4

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

Asebotoxin ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe