CID 135439935

Aac-toxin

Structural Information

Molecular Formula
C10H15NO3
SMILES
CC[C@H](C)[C@H]1C(=O)/C(=C(/C)\O)/C(=O)N1
InChI
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6+/t5-,8-/m0/s1
InChIKey
CGMTUJFWROPELF-YPAAEMCBSA-N
Compound name
(3E,5S)-5-[(2S)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

190
References

1
Patents

197.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.11248 144.5
[M+Na]+ 220.09442 151.6
[M-H]- 196.09792 144.1
[M+NH4]+ 215.13902 163.2
[M+K]+ 236.06836 148.9
[M+H-H2O]+ 180.10246 139.5
[M+HCOO]- 242.10340 161.4
[M+CH3COO]- 256.11905 180.8
[M+Na-2H]- 218.07987 142.5
[M]+ 197.10465 141.3
[M]- 197.10575 141.3
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.