PubChemLite - Sordaricin(1-) (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO

InChI

InChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,18+,19+,20-/m1/s1

InChIKey

QIMCUSGGYZHVEF-VULLPXFTSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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]+	333.20604	182.9
[M+Na]+	355.18798	189.9
[M-H]-	331.19148	185.1
[M+NH4]+	350.23258	209.8
[M+K]+	371.16192	184.3
[M+H-H2O]+	315.19602	181.3
[M+HCOO]-	377.19696	194.2
[M+CH3COO]-	391.21261	208.9
[M+Na-2H]-	353.17343	180.9
[M]+	332.19821	183.3
[M]-	332.19931	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

182.9

[M+Na]+

355.18798

189.9

[M-H]-

331.19148

185.1

[M+NH4]+

350.23258

209.8

[M+K]+

371.16192

184.3

[M+H-H2O]+

315.19602

181.3

[M+HCOO]-

377.19696

194.2

[M+CH3COO]-

391.21261

208.9

[M+Na-2H]-

353.17343

180.9

[M]+

332.19821

183.3

[M]-

332.19931

183.3

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

Sordaricin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe