CID 97545977

156205-86-6

Structural Information

Molecular Formula
C15H22N2O3
SMILES
C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CNCC3=CC=CC=C3
InChI
InChI=1S/C15H22N2O3/c18-12-6-7-17-11(14(19)15(20)13(12)17)9-16-8-10-4-2-1-3-5-10/h1-5,11-16,18-20H,6-9H2/t11-,12+,13-,14-,15-/m1/s1
InChIKey
HRNQZBPATAJWSH-XLWJZTARSA-N
Compound name
(1R,2R,3R,7S,8R)-3-[(benzylamino)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.16306 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17034 163.6
[M+Na]+ 301.15228 168.9
[M-H]- 277.15578 166.0
[M+NH4]+ 296.19688 180.7
[M+K]+ 317.12622 164.3
[M+H-H2O]+ 261.16032 157.4
[M+HCOO]- 323.16126 180.4
[M+CH3COO]- 337.17691 195.1
[M+Na-2H]- 299.13773 162.9
[M]+ 278.16251 159.4
[M]- 278.16361 159.5
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.