CID 451465

Castanospermine ester

Structural Information

Molecular Formula
C15H19NO5
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H19NO5/c17-10-6-7-16-8-11(13(18)14(19)12(10)16)21-15(20)9-4-2-1-3-5-9/h1-5,10-14,17-19H,6-8H2/t10-,11-,12+,13+,14+/m0/s1
InChIKey
DWBDMLGCCJIACZ-ODXJTPSBSA-N
Compound name
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

75
Patents

293.1263 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13358 165.7
[M+Na]+ 316.11552 170.8
[M-H]- 292.11902 167.6
[M+NH4]+ 311.16012 180.3
[M+K]+ 332.08946 167.3
[M+H-H2O]+ 276.12356 159.1
[M+HCOO]- 338.12450 178.7
[M+CH3COO]- 352.14015 194.3
[M+Na-2H]- 314.10097 164.9
[M]+ 293.12575 161.4
[M]- 293.12685 161.4
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

patents stripe