CID 98048222

171925-26-1

Structural Information

Molecular Formula
C29H28N2O6
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1OC(=O)C3=CC=CC=C3)N)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H28N2O6/c30-24-25-22(35-27(32)19-10-4-1-5-11-19)16-17-31(25)18-23(36-28(33)20-12-6-2-7-13-20)26(24)37-29(34)21-14-8-3-9-15-21/h1-15,22-26H,16-18,30H2/t22-,23-,24+,25+,26+/m0/s1
InChIKey
JLRQRQNTDZFPHV-FZPKUJNRSA-N
Compound name
[(1S,6S,7S,8R,8aS)-8-amino-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.19473 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20201 219.2
[M+Na]+ 523.18395 229.7
[M+NH4]+ 518.22855 224.1
[M+K]+ 539.15789 225.6
[M-H]- 499.18745 225.1
[M+Na-2H]- 521.16940 225.2
[M]+ 500.19418 221.9
[M]- 500.19528 221.9
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.