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]+ 240.13428 153.5
[M+Na]+ 262.11622 160.1
[M-H]- 238.11972 153.5
[M+NH4]+ 257.16082 168.2
[M+K]+ 278.09016 155.0
[M+H-H2O]+ 222.12426 147.1
[M+HCOO]- 284.12520 170.7
[M+CH3COO]- 298.14085 188.7
[M+Na-2H]- 260.10167 152.3
[M]+ 239.12645 145.5
[M]- 239.12755 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.