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
4
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

literature stripe

Patent stripe

patents stripe