CID 497032

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

Structural Information

Molecular Formula
C26H33NO6
SMILES
CCOC(=O)CC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCC4=CC=CC=C4
InChI
InChI=1S/C26H33NO6/c1-4-29-21(28)15-20(27-16-18-11-7-5-8-12-18)22-23(30-17-19-13-9-6-10-14-19)24-25(31-22)33-26(2,3)32-24/h5-14,20,22-25,27H,4,15-17H2,1-3H3/t20?,22-,23+,24-,25-/m1/s1
InChIKey
AKIYTIMZLMXNHM-LKRITZJLSA-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-(benzylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.23077 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23805 212.0
[M+Na]+ 478.21999 214.8
[M-H]- 454.22349 223.4
[M+NH4]+ 473.26459 222.1
[M+K]+ 494.19393 215.4
[M+H-H2O]+ 438.22803 205.2
[M+HCOO]- 500.22897 227.9
[M+CH3COO]- 514.24462 233.8
[M+Na-2H]- 476.20544 210.5
[M]+ 455.23022 217.8
[M]- 455.23132 217.8
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.