CID 156068799

1654009-11-6

Structural Information

Molecular Formula
C8H11NO5
SMILES
CC1(O[C@@H]2[C@H](O1)C(=O)N[C@@H]2C(=O)O)C
InChI
InChI=1S/C8H11NO5/c1-8(2)13-4-3(7(11)12)9-6(10)5(4)14-8/h3-5H,1-2H3,(H,9,10)(H,11,12)/t3-,4-,5-/m0/s1
InChIKey
JZQZWXLQPSBFCO-YUPRTTJUSA-N
Compound name
(3aS,6S,6aS)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

201.06372 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.070996 139.1
[M+Na]+ 224.052938 147.8
[M-H]- 200.056444 141.3
[M+NH4]+ 219.097543 159.5
[M+K]+ 240.026878 148.2
[M+H-H2O]+ 184.060980 136.3
[M+HCOO]- 246.061921 155.0
[M+CH3COO]- 260.077571 178.1
[M+Na-2H]- 222.038386 142.4
[M]+ 201.06317142 139.4
[M]- 201.06426858 139.4
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

patents stripe