CID 497044

4-[1-((3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-2-ethoxycarbonyl-ethylamino]-butyric acid, ethyl ester

Structural Information

Molecular Formula
C25H37NO8
SMILES
CCOC(=O)CCCNC(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/C25H37NO8/c1-5-29-19(27)13-10-14-26-18(15-20(28)30-6-2)21-22(31-16-17-11-8-7-9-12-17)23-24(32-21)34-25(3,4)33-23/h7-9,11-12,18,21-24,26H,5-6,10,13-16H2,1-4H3/t18?,21-,22+,23-,24-/m1/s1
InChIKey
HKQJHYSZFYAGEI-PQMZZMCRSA-N
Compound name
ethyl 4-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.25192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.25920 218.1
[M+Na]+ 502.24114 219.5
[M-H]- 478.24464 225.9
[M+NH4]+ 497.28574 227.4
[M+K]+ 518.21508 221.8
[M+H-H2O]+ 462.24918 212.6
[M+HCOO]- 524.25012 232.4
[M+CH3COO]- 538.26577 238.8
[M+Na-2H]- 500.22659 215.5
[M]+ 479.25137 227.6
[M]- 479.25247 227.6
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.