CID 9815587

Jbp485

Structural Information

Molecular Formula
C8H12N2O4
SMILES
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C2=O)CO)O
InChI
InChI=1S/C8H12N2O4/c11-3-5-8(14)10-2-4(12)1-6(10)7(13)9-5/h4-6,11-12H,1-3H2,(H,9,13)/t4-,5+,6+/m1/s1
InChIKey
FUYZNZHRVJWTLT-SRQIZXRXSA-N
Compound name
(3S,7R,8aS)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

25
Patents

200.07971 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.08699 142.7
[M+Na]+ 223.06893 150.4
[M-H]- 199.07243 140.5
[M+NH4]+ 218.11353 160.3
[M+K]+ 239.04287 147.1
[M+H-H2O]+ 183.07697 137.2
[M+HCOO]- 245.07791 156.3
[M+CH3COO]- 259.09356 176.8
[M+Na-2H]- 221.05438 144.0
[M]+ 200.07916 137.5
[M]- 200.08026 137.5
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.