CID 46937125

(1r,4s,7as)-1-(1-formylprop-1-en-1-yl)-4-methoxy-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
C/C=C(/C=O)\[C@H]1[C@H]2CCC[C@@H](C2=C(N1)C(=O)O)OC
InChI
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
InChIKey
ZYKSDPVHVMSKIL-IIHMJNQGSA-N
Compound name
(3R,3aS,7S)-7-methoxy-3-[(E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.1314 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.8
[M+Na]+ 288.12062 167.2
[M-H]- 264.12412 161.5
[M+NH4]+ 283.16522 178.5
[M+K]+ 304.09456 163.7
[M+H-H2O]+ 248.12866 156.1
[M+HCOO]- 310.12960 175.9
[M+CH3COO]- 324.14525 193.0
[M+Na-2H]- 286.10607 160.0
[M]+ 265.13085 159.0
[M]- 265.13195 159.0
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.