CID 497033

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-(butylamino)propanoate

Structural Information

Molecular Formula
C17H31NO6
SMILES
CCCCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC
InChI
InChI=1S/C17H31NO6/c1-6-8-9-18-11(10-12(19)21-7-2)13-14(20-5)15-16(22-13)24-17(3,4)23-15/h11,13-16,18H,6-10H2,1-5H3/t11?,13-,14+,15-,16-/m1/s1
InChIKey
UXLLBPNGPDJNLW-IXCHPVQKSA-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-(butylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.21515 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.22243 184.9
[M+Na]+ 368.20437 189.1
[M-H]- 344.20787 190.1
[M+NH4]+ 363.24897 200.6
[M+K]+ 384.17831 191.5
[M+H-H2O]+ 328.21241 181.4
[M+HCOO]- 390.21335 200.9
[M+CH3COO]- 404.22900 215.5
[M+Na-2H]- 366.18982 185.2
[M]+ 345.21460 192.7
[M]- 345.21570 192.7
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.