CID 497029

3-amino-3-((3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid, ethyl ester

Structural Information

Molecular Formula
C13H23NO6
SMILES
CCOC(=O)CC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC)N
InChI
InChI=1S/C13H23NO6/c1-5-17-8(15)6-7(14)9-10(16-4)11-12(18-9)20-13(2,3)19-11/h7,9-12H,5-6,14H2,1-4H3/t7?,9-,10+,11-,12-/m1/s1
InChIKey
JDNRSDVCBSYGHV-DDRLPIAMSA-N
Compound name
ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.15253 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.15981 166.8
[M+Na]+ 312.14175 172.7
[M-H]- 288.14525 172.2
[M+NH4]+ 307.18635 184.5
[M+K]+ 328.11569 175.6
[M+H-H2O]+ 272.14979 163.9
[M+HCOO]- 334.15073 183.5
[M+CH3COO]- 348.16638 203.3
[M+Na-2H]- 310.12720 168.1
[M]+ 289.15198 172.3
[M]- 289.15308 172.3
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.