CID 72542

Xk 213

Structural Information

Molecular Formula
C10H9NO5
SMILES
C1=C[C@@]2([C@@H]3[C@@H]1[C@@H](OC(=C3)C(=O)N)OC2=O)O
InChI
InChI=1S/C10H9NO5/c11-7(12)6-3-5-4-1-2-10(5,14)9(13)16-8(4)15-6/h1-5,8,14H,(H2,11,12)/t4-,5+,8+,10+/m1/s1
InChIKey
OXSZHYWOGQJUST-YYZSKVJKSA-N
Compound name
(1S,4S,7R,8S)-4-hydroxy-3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

223.04807 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 142.1
[M+Na]+ 246.037288 150.4
[M-H]- 222.040794 146.2
[M+NH4]+ 241.081893 162.6
[M+K]+ 262.011228 150.4
[M+H-H2O]+ 206.045330 137.8
[M+HCOO]- 268.046271 158.6
[M+CH3COO]- 282.061921 188.5
[M+Na-2H]- 244.022736 149.2
[M]+ 223.04752142 142.7
[M]- 223.04861858 142.7
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