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

13
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

literature stripe

Patent stripe

patents stripe