CID 497045

3-[(3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-propanoic acid

Structural Information

Molecular Formula
C11H19NO6
SMILES
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CC(=O)O)N)OC)C
InChI
InChI=1S/C11H19NO6/c1-11(2)17-9-8(15-3)7(16-10(9)18-11)5(12)4-6(13)14/h5,7-10H,4,12H2,1-3H3,(H,13,14)/t5?,7-,8+,9-,10-/m1/s1
InChIKey
XNCNLGSVLDYLIF-RHDKWNOASA-N
Compound name
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.12125 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12853 158.0
[M+Na]+ 284.11047 164.2
[M-H]- 260.11397 162.4
[M+NH4]+ 279.15507 175.9
[M+K]+ 300.08441 166.7
[M+H-H2O]+ 244.11851 155.4
[M+HCOO]- 306.11945 173.8
[M+CH3COO]- 320.13510 195.8
[M+Na-2H]- 282.09592 159.9
[M]+ 261.12070 161.0
[M]- 261.12180 161.0
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

No patent data available for this compound.