CID 9837515

6-acetamido-6-deoxy-castanospermine

Structural Information

Molecular Formula
C10H18N2O4
SMILES
CC(=O)N[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
InChI
InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1
InChIKey
IHKWXDCSAKJQKM-SRQGCSHVSA-N
Compound name
N-[(1S,6S,7R,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

899
Patents

230.12666 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13394 151.1
[M+Na]+ 253.11588 156.5
[M-H]- 229.11938 149.9
[M+NH4]+ 248.16048 168.5
[M+K]+ 269.08982 154.0
[M+H-H2O]+ 213.12392 145.9
[M+HCOO]- 275.12486 165.1
[M+CH3COO]- 289.14051 186.4
[M+Na-2H]- 251.10133 150.9
[M]+ 230.12611 145.3
[M]- 230.12721 145.3
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