Fumigatonoid c (C25H36O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@@]3([C@]14C[C@@]5([C@H]([C@@H]6[C@@H]([C@@](OC6=O)(O[C@@]5(O4)OC3)C)O)C)C)CCC(=O)OC2(C)C

InChI

InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-25-21(5,11-24(13,23)33-25)14(2)17-18(27)22(6,32-25)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25-/m0/s1

InChIKey

WIDQCQPZDGKHGX-DHFAPYKTSA-N

Compound name

(1R,4S,10R,13S,14S,16R,17S,18R,21S,24S)-24-hydroxy-9,9,13,16,17,21-hexamethyl-2,8,20,22,23-pentaoxahexacyclo[12.8.1.118,21.01,16.04,10.04,14]tetracosane-7,19-dione

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]+	465.248306	191.8
[M+Na]+	487.230248	201.4
[M-H]-	463.233754	200.8
[M+NH4]+	482.274853	208.4
[M+K]+	503.204188	194.4
[M+H-H2O]+	447.238290	187.8
[M+HCOO]-	509.239231	191.6
[M+CH3COO]-	523.254881	198.8
[M+Na-2H]-	485.215696	195.1
[M]+	464.24048142	191.4
[M]-	464.24157858	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.248306

191.8

[M+Na]+

487.230248

201.4

[M-H]-

463.233754

200.8

[M+NH4]+

482.274853

208.4

[M+K]+

503.204188

194.4

[M+H-H2O]+

447.238290

187.8

[M+HCOO]-

509.239231

191.6

[M+CH3COO]-

523.254881

198.8

[M+Na-2H]-

485.215696

195.1

[M]+

464.24048142

191.4

[M]-

464.24157858

191.4

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

Fumigatonoid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe