CID 49766626

253129-06-5

Structural Information

Molecular Formula
C11H17N3O3
SMILES
C1=CC(=C(C=C1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N)N
InChI
InChI=1S/C11H17N3O3/c12-6-2-1-5(3-7(6)13)9-11(17)10(16)8(4-15)14-9/h1-3,8-11,14-17H,4,12-13H2/t8-,9+,10-,11+/m1/s1
InChIKey
YAYMFJWCRXEXGZ-YTWAJWBKSA-N
Compound name
(2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.127 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.134276 153.5
[M+Na]+ 262.116218 160.1
[M-H]- 238.119724 153.5
[M+NH4]+ 257.160823 168.2
[M+K]+ 278.090158 155.0
[M+H-H2O]+ 222.124260 147.1
[M+HCOO]- 284.125201 170.7
[M+CH3COO]- 298.140851 188.7
[M+Na-2H]- 260.101666 152.3
[M]+ 239.12645142 145.5
[M]- 239.12754858 145.5
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

No patent data available for this compound.