CID 172054589

(3as,7ar)-2-(2-hydroxyethyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

Structural Information

Molecular Formula
C12H17NO4
SMILES
C[C@]12C3CCC([C@]1(C(=O)N(C2=O)CCO)C)O3
InChI
InChI=1S/C12H17NO4/c1-11-7-3-4-8(17-7)12(11,2)10(16)13(5-6-14)9(11)15/h7-8,14H,3-6H2,1-2H3/t7?,8?,11-,12+
InChIKey
HWRPFCLFXMQUPU-MRUWNMPWSA-N
Compound name
(3aR,7aS)-2-(2-hydroxyethyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 151.4
[M+Na]+ 262.10497 161.6
[M-H]- 238.10847 154.0
[M+NH4]+ 257.14957 178.0
[M+K]+ 278.07891 159.3
[M+H-H2O]+ 222.11301 149.7
[M+HCOO]- 284.11395 168.0
[M+CH3COO]- 298.12960 189.9
[M+Na-2H]- 260.09042 154.3
[M]+ 239.11520 154.4
[M]- 239.11630 154.4
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

No patent data available for this compound.