CID 60734

Celgosivir

Structural Information

Molecular Formula
C12H21NO5
SMILES
CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
InChI
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
InChIKey
HTJGLYIJVSDQAE-VWNXEWBOSA-N
Compound name
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

3660
Patents

259.14197 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14925 159.4
[M+Na]+ 282.13119 164.7
[M-H]- 258.13469 157.9
[M+NH4]+ 277.17579 175.9
[M+K]+ 298.10513 162.3
[M+H-H2O]+ 242.13923 154.2
[M+HCOO]- 304.14017 171.9
[M+CH3COO]- 318.15582 189.3
[M+Na-2H]- 280.11664 157.9
[M]+ 259.14142 156.5
[M]- 259.14252 156.5
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