CID 5281737

Macrophylline

Structural Information

Molecular Formula
C13H21NO3
SMILES
C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O
InChI
InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1
InChIKey
LVZCTOQMFLAKLI-CSZIUDOQSA-N
Compound name
[(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

239.15215 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.159426 160.0
[M+Na]+ 262.141368 165.1
[M-H]- 238.144874 161.1
[M+NH4]+ 257.185973 180.2
[M+K]+ 278.115308 162.9
[M+H-H2O]+ 222.149410 154.6
[M+HCOO]- 284.150351 176.3
[M+CH3COO]- 298.166001 189.4
[M+Na-2H]- 260.126816 157.1
[M]+ 239.15160142 158.1
[M]- 239.15269858 158.1
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