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]+ 269.14958 163.5
[M+Na]+ 291.13152 168.9
[M-H]- 267.13502 166.1
[M+NH4]+ 286.17612 178.6
[M+K]+ 307.10546 167.1
[M+H-H2O]+ 251.13956 157.7
[M+HCOO]- 313.14050 180.0
[M+CH3COO]- 327.15615 194.0
[M+Na-2H]- 289.11697 160.3
[M]+ 268.14175 161.0
[M]- 268.14285 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.