CID 124640

Dioxolamycin

Structural Information

Molecular Formula
C11H15NO6
SMILES
C[C@@]1(O[C@@H]2C=C(CC([C@H]2O1)O)C(=O)OC)C(=O)N
InChI
InChI=1S/C11H15NO6/c1-11(10(12)15)17-7-4-5(9(14)16-2)3-6(13)8(7)18-11/h4,6-8,13H,3H2,1-2H3,(H2,12,15)/t6?,7-,8-,11+/m1/s1
InChIKey
SHAXHGRARCZUPJ-YEHZVILMSA-N
Compound name
methyl (2S,3aR,7aR)-2-carbamoyl-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

257.08994 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09722 153.7
[M+Na]+ 280.07916 160.6
[M-H]- 256.08266 157.7
[M+NH4]+ 275.12376 171.5
[M+K]+ 296.05310 162.0
[M+H-H2O]+ 240.08720 149.7
[M+HCOO]- 302.08814 170.3
[M+CH3COO]- 316.10379 193.8
[M+Na-2H]- 278.06461 156.9
[M]+ 257.08939 154.9
[M]- 257.09049 154.9
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