CID 497034

Ethyl (3s)-3-[(4s,1r,3r,5r)-7,7-dimethyl-4-(phenylmethoxy)-2,6,8-trioxabicyclo[3.3.0]oct-3-yl]-3-(butylamino)propanoate3-((3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-butylamino-propionic acid, ethyl ester

Structural Information

Molecular Formula
C23H35NO6
SMILES
CCCCNC(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/C23H35NO6/c1-5-7-13-24-17(14-18(25)26-6-2)19-20(27-15-16-11-9-8-10-12-16)21-22(28-19)30-23(3,4)29-21/h8-12,17,19-22,24H,5-7,13-15H2,1-4H3/t17?,19-,20+,21-,22-/m1/s1
InChIKey
DFDUOCZCTBFEKT-UAHLEYORSA-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-(butylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.24643 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.25371 205.6
[M+Na]+ 444.23565 208.4
[M-H]- 420.23915 213.7
[M+NH4]+ 439.28025 217.7
[M+K]+ 460.20959 209.6
[M+H-H2O]+ 404.24369 200.2
[M+HCOO]- 466.24463 221.1
[M+CH3COO]- 480.26028 228.9
[M+Na-2H]- 442.22110 204.2
[M]+ 421.24588 213.0
[M]- 421.24698 213.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.