CID 485853

Sordaricin

Structural Information

Molecular Formula
C20H28O4
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

compound 2d structure
2
Annotation Hits

14
References

6
Patents

332.19876 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.