CID 513281

Chembl2114150

Structural Information

Molecular Formula
C13H20N2O4
SMILES
CC1=C(C=C(O1)[C@H]2[C@@H]([C@@H](CN2)O)O)C(=O)NC(C)C
InChI
InChI=1S/C13H20N2O4/c1-6(2)15-13(18)8-4-10(19-7(8)3)11-12(17)9(16)5-14-11/h4,6,9,11-12,14,16-17H,5H2,1-3H3,(H,15,18)/t9-,11+,12-/m1/s1
InChIKey
VHRUAYMCMAKGDX-ADEWGFFLSA-N
Compound name
5-[(2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methyl-N-propan-2-ylfuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.1423 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.149576 163.5
[M+Na]+ 291.131518 168.9
[M-H]- 267.135024 166.1
[M+NH4]+ 286.176123 178.6
[M+K]+ 307.105458 167.1
[M+H-H2O]+ 251.139560 157.7
[M+HCOO]- 313.140501 180.0
[M+CH3COO]- 327.156151 194.0
[M+Na-2H]- 289.116966 160.3
[M]+ 268.14175142 161.0
[M]- 268.14284858 161.0
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.