CID 497040

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

Structural Information

Molecular Formula
C27H43NO6
SMILES
CCOC(=O)CC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NC(C)CCCC(C)C
InChI
InChI=1S/C27H43NO6/c1-7-30-22(29)16-21(28-19(4)13-11-12-18(2)3)23-24(31-17-20-14-9-8-10-15-20)25-26(32-23)34-27(5,6)33-25/h8-10,14-15,18-19,21,23-26,28H,7,11-13,16-17H2,1-6H3/t19?,21?,23-,24+,25-,26-/m1/s1
InChIKey
DSFJIHILULPUCE-WXIUWDOXSA-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-(6-methylheptan-2-ylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.30905 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.31633 225.4
[M+Na]+ 500.29827 225.8
[M-H]- 476.30177 232.8
[M+NH4]+ 495.34287 234.9
[M+K]+ 516.27221 227.4
[M+H-H2O]+ 460.30631 219.9
[M+HCOO]- 522.30725 237.5
[M+CH3COO]- 536.32290 242.2
[M+Na-2H]- 498.28372 219.7
[M]+ 477.30850 232.8
[M]- 477.30960 232.8
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.