CID 442628

Australine hcl

Structural Information

Molecular Formula
C8H15NO4
SMILES
C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO
InChI
InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1
InChIKey
AIQMLBKBQCVDEY-OZRXBMAMSA-N
Compound name
(1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

306
Patents

189.10011 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 141.3
[M+Na]+ 212.08933 148.7
[M-H]- 188.09283 139.4
[M+NH4]+ 207.13393 161.9
[M+K]+ 228.06327 145.9
[M+H-H2O]+ 172.09737 137.4
[M+HCOO]- 234.09831 156.4
[M+CH3COO]- 248.11396 173.2
[M+Na-2H]- 210.07478 141.0
[M]+ 189.09956 137.2
[M]- 189.10066 137.2
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