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

literature stripe

Patent stripe

patents stripe