CID 46937124

(1s,4r,7ar)-4-butoxy-1-[(1r)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid

Structural Information

Molecular Formula
C17H27NO4
SMILES
CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@@H](CC)C=O)C(=O)O
InChI
InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
InChIKey
WRBRCIHZCYLBFW-KYEXWDHISA-N
Compound name
(3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-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

309.194 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 176.5
[M+Na]+ 332.18322 180.1
[M-H]- 308.18672 175.5
[M+NH4]+ 327.22782 191.3
[M+K]+ 348.15716 176.5
[M+H-H2O]+ 292.19126 170.1
[M+HCOO]- 354.19220 189.3
[M+CH3COO]- 368.20785 203.4
[M+Na-2H]- 330.16867 173.1
[M]+ 309.19345 175.5
[M]- 309.19455 175.5
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

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