CID 497038

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

Structural Information

Molecular Formula
C35H59NO6
SMILES
CCCCCCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C35H59NO6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36-29(26-30(37)38-6-2)31-32(39-27-28-23-20-19-21-24-28)33-34(40-31)42-35(3,4)41-33/h19-21,23-24,29,31-34,36H,5-18,22,25-27H2,1-4H3/t29?,31-,32+,33-,34-/m1/s1
InChIKey
AFBARYHMPWDWOQ-AYCXZIEDSA-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-(hexadecylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.43427 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.44155 258.8
[M+Na]+ 612.42349 256.2
[M-H]- 588.42699 264.3
[M+NH4]+ 607.46809 263.7
[M+K]+ 628.39743 254.9
[M+H-H2O]+ 572.43153 251.4
[M+HCOO]- 634.43247 270.0
[M+CH3COO]- 648.44812 262.7
[M+Na-2H]- 610.40894 251.3
[M]+ 589.43372 269.9
[M]- 589.43482 269.9
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.