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]+ 279.170336 163.6
[M+Na]+ 301.152278 168.9
[M-H]- 277.155784 166.0
[M+NH4]+ 296.196883 180.7
[M+K]+ 317.126218 164.3
[M+H-H2O]+ 261.160320 157.4
[M+HCOO]- 323.161261 180.4
[M+CH3COO]- 337.176911 195.1
[M+Na-2H]- 299.137726 162.9
[M]+ 278.16251142 159.4
[M]- 278.16360858 159.4
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.