CID 101415075

N-methylcalystegine c1

Structural Information

Molecular Formula
C8H15NO5
SMILES
CN1C2C(CC1(C(C(C2O)O)O)O)O
InChI
InChI=1S/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3
InChIKey
XTMAEPUCHRMBTC-UHFFFAOYSA-N
Compound name
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.09502 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.10230 143.4
[M+Na]+ 228.08424 151.8
[M-H]- 204.08774 139.0
[M+NH4]+ 223.12884 163.8
[M+K]+ 244.05818 148.8
[M+H-H2O]+ 188.09228 140.8
[M+HCOO]- 250.09322 154.7
[M+CH3COO]- 264.10887 175.5
[M+Na-2H]- 226.06969 146.0
[M]+ 205.09447 139.8
[M]- 205.09557 139.8
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.