CID 11769495

L-anticapsin

Structural Information

Molecular Formula
C9H13NO4
SMILES
C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2
InChI
InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1
InChIKey
KHVZXXWDPSCGEK-MGVQOFIGSA-N
Compound name
(2S)-2-amino-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

22
Patents

199.08446 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09174 141.7
[M+Na]+ 222.07368 151.3
[M+NH4]+ 217.11828 148.9
[M+K]+ 238.04762 150.1
[M-H]- 198.07718 149.6
[M+Na-2H]- 220.05913 145.1
[M]+ 199.08391 146.0
[M]- 199.08501 146.0
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