CID 54684555

Reutericyclin

Structural Information

Molecular Formula
C20H31NO4
SMILES
CCCCCCC/C=C/C(=O)N1[C@@H](C(=C(C1=O)C(=O)C)O)CC(C)C
InChI
InChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,24H,5-10,13H2,1-4H3/b12-11+/t16-/m1/s1
InChIKey
GNGSBVNLHSNSDF-LPQFERQCSA-N
Compound name
(2R)-4-acetyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

0
Patents

349.2253 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23258 187.3
[M+Na]+ 372.21452 192.4
[M-H]- 348.21802 187.4
[M+NH4]+ 367.25912 200.8
[M+K]+ 388.18846 188.5
[M+H-H2O]+ 332.22256 180.8
[M+HCOO]- 394.22350 203.3
[M+CH3COO]- 408.23915 215.6
[M+Na-2H]- 370.19997 180.1
[M]+ 349.22475 191.6
[M]- 349.22585 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.