CID 497030

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

Structural Information

Molecular Formula
C19H27NO6
SMILES
CCOC(=O)CC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)N
InChI
InChI=1S/C19H27NO6/c1-4-22-14(21)10-13(20)15-16(23-11-12-8-6-5-7-9-12)17-18(24-15)26-19(2,3)25-17/h5-9,13,15-18H,4,10-11,20H2,1-3H3/t13?,15-,16+,17-,18-/m1/s1
InChIKey
HAOPMNGSBHHCGF-MOUFXGFKSA-N
Compound name
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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

365.18384 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.19112 187.8
[M+Na]+ 388.17306 192.4
[M-H]- 364.17656 196.2
[M+NH4]+ 383.21766 202.0
[M+K]+ 404.14700 194.1
[M+H-H2O]+ 348.18110 183.1
[M+HCOO]- 410.18204 204.1
[M+CH3COO]- 424.19769 216.9
[M+Na-2H]- 386.15851 187.5
[M]+ 365.18329 193.0
[M]- 365.18439 193.0
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.