CID 54683011

Tenuazonic acid

Structural Information

Molecular Formula
C10H15NO3
SMILES
CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O
InChI
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1
InChIKey
CEIZFXOZIQNICU-XNCJUZBTSA-N
Compound name
(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

206
References

34908
Patents

197.1052 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.112476 143.7
[M+Na]+ 220.094418 151.4
[M-H]- 196.097924 143.7
[M+NH4]+ 215.139023 162.5
[M+K]+ 236.068358 149.1
[M+H-H2O]+ 180.102460 138.5
[M+HCOO]- 242.103401 161.9
[M+CH3COO]- 256.119051 181.9
[M+Na-2H]- 218.079866 142.7
[M]+ 197.10465142 142.7
[M]- 197.10574858 142.7
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.