CID 21579529

185899-43-8

Structural Information

Molecular Formula
C22H23NO6
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1OC(=O)C3=CC=CC=C3)O)O)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H23NO6/c24-19-17(29-22(27)15-9-5-2-6-10-15)13-23-12-11-16(18(23)20(19)25)28-21(26)14-7-3-1-4-8-14/h1-10,16-20,24-25H,11-13H2/t16-,17-,18+,19+,20+/m0/s1
InChIKey
NJYWYCIETFVGQA-CENDIDJXSA-N
Compound name
[(1S,6S,7S,8R,8aS)-6-benzoyloxy-7,8-dihydroxy-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

397.15253 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15981 191.4
[M+Na]+ 420.14175 194.5
[M-H]- 396.14525 197.2
[M+NH4]+ 415.18635 201.4
[M+K]+ 436.11569 191.0
[M+H-H2O]+ 380.14979 182.4
[M+HCOO]- 442.15073 204.0
[M+CH3COO]- 456.16638 215.5
[M+Na-2H]- 418.12720 188.7
[M]+ 397.15198 188.6
[M]- 397.15308 188.6
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.