CID 497046

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

Structural Information

Molecular Formula
C17H23NO6
SMILES
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CC(=O)O)N)OCC3=CC=CC=C3)C
InChI
InChI=1S/C17H23NO6/c1-17(2)23-15-14(21-9-10-6-4-3-5-7-10)13(22-16(15)24-17)11(18)8-12(19)20/h3-7,11,13-16H,8-9,18H2,1-2H3,(H,19,20)/t11?,13-,14+,15-,16-/m1/s1
InChIKey
JZEPJLDDDOIZPF-IXCHPVQKSA-N
Compound name
3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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

337.15253 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15981 178.7
[M+Na]+ 360.14175 183.7
[M-H]- 336.14525 186.1
[M+NH4]+ 355.18635 193.2
[M+K]+ 376.11569 184.9
[M+H-H2O]+ 320.14979 174.4
[M+HCOO]- 382.15073 194.2
[M+CH3COO]- 396.16638 209.5
[M+Na-2H]- 358.12720 179.1
[M]+ 337.15198 181.6
[M]- 337.15308 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.