CID 86583396

(1r,2s,5r,6s)-dihydroanticapsin zwitterion

Structural Information

Molecular Formula
C9H15NO4
SMILES
C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2)O
InChI
InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1
InChIKey
YMLXTGCTHGQQKS-TXXZRHAASA-N
Compound name
(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

201.10011 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.10739 140.4
[M+Na]+ 224.08933 147.7
[M-H]- 200.09283 143.1
[M+NH4]+ 219.13393 152.8
[M+K]+ 240.06327 145.6
[M+H-H2O]+ 184.09737 135.1
[M+HCOO]- 246.09831 156.0
[M+CH3COO]- 260.11396 186.8
[M+Na-2H]- 222.07478 143.7
[M]+ 201.09956 140.3
[M]- 201.10066 140.3
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.