CID 451521

6-o-(2-furoyl)castanospermine

Structural Information

Molecular Formula
C13H17NO6
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)OC(=O)C3=CC=CO3
InChI
InChI=1S/C13H17NO6/c15-7-3-4-14-6-9(11(16)12(17)10(7)14)20-13(18)8-2-1-5-19-8/h1-2,5,7,9-12,15-17H,3-4,6H2/t7-,9-,10+,11+,12+/m0/s1
InChIKey
LKDPZAZJAHYOCB-KXMNOHPDSA-N
Compound name
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

283.1056 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11288 160.8
[M+Na]+ 306.09482 166.5
[M-H]- 282.09832 164.0
[M+NH4]+ 301.13942 176.4
[M+K]+ 322.06876 165.2
[M+H-H2O]+ 266.10286 155.8
[M+HCOO]- 328.10380 174.6
[M+CH3COO]- 342.11945 191.0
[M+Na-2H]- 304.08027 159.6
[M]+ 283.10505 158.9
[M]- 283.10615 158.9
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