CID 10199149

209536-74-3

Structural Information

Molecular Formula
C14H17NO4
SMILES
C/C=C/1\[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)O)OC
InChI
InChI=1S/C14H17NO4/c1-3-7-11-8-5-4-6-9(19-2)10(8)12(14(17)18)15(11)13(7)16/h3,8-9,11H,4-6H2,1-2H3,(H,17,18)/b7-3+/t8-,9-,11-/m0/s1
InChIKey
ACQFJWSLWQLLIA-PLWQYUFKSA-N
Compound name
(1E,5S,8aS,8bR)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

263.11575 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.123026 156.9
[M+Na]+ 286.104968 163.4
[M-H]- 262.108474 159.5
[M+NH4]+ 281.149573 169.3
[M+K]+ 302.078908 163.2
[M+H-H2O]+ 246.113010 146.9
[M+HCOO]- 308.113951 171.3
[M+CH3COO]- 322.129601 199.9
[M+Na-2H]- 284.090416 156.5
[M]+ 263.11520142 165.7
[M]- 263.11629858 165.7
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