CID 497049

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

Structural Information

Molecular Formula
C23H43NO6
SMILES
CCCCCCCCCCCCNC(CC(=O)O)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC
InChI
InChI=1S/C23H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-24-17(16-18(25)26)19-20(27-4)21-22(28-19)30-23(2,3)29-21/h17,19-22,24H,5-16H2,1-4H3,(H,25,26)/t17?,19-,20+,21-,22-/m1/s1
InChIKey
CRHWNOAKSXJTSI-UAHLEYORSA-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-(dodecylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.30905 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.31633 212.6
[M+Na]+ 452.29827 213.5
[M-H]- 428.30177 215.1
[M+NH4]+ 447.34287 223.9
[M+K]+ 468.27221 213.8
[M+H-H2O]+ 412.30631 208.1
[M+HCOO]- 474.30725 224.9
[M+CH3COO]- 488.32290 231.3
[M+Na-2H]- 450.28372 209.4
[M]+ 429.30850 220.6
[M]- 429.30960 220.6
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.