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]+ 350.232576 187.3
[M+Na]+ 372.214518 192.4
[M-H]- 348.218024 187.4
[M+NH4]+ 367.259123 200.8
[M+K]+ 388.188458 188.5
[M+H-H2O]+ 332.222560 180.8
[M+HCOO]- 394.223501 203.3
[M+CH3COO]- 408.239151 215.6
[M+Na-2H]- 370.199966 180.1
[M]+ 349.22475142 191.6
[M]- 349.22584858 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.