CID 139596750

Acetylacrifoline

Structural Information

Molecular Formula
C18H25NO3
SMILES
C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4OC(=O)C
InChI
InChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13+,15-,16-,18-/m1/s1
InChIKey
QGKKHEMGNWFUNZ-UMEICKAESA-N
Compound name
[(1S,10S,11R,13S,15R)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.190716 172.3
[M+Na]+ 326.172658 175.9
[M-H]- 302.176164 174.5
[M+NH4]+ 321.217263 190.4
[M+K]+ 342.146598 172.5
[M+H-H2O]+ 286.180700 163.5
[M+HCOO]- 348.181641 180.4
[M+CH3COO]- 362.197291 208.3
[M+Na-2H]- 324.158106 173.9
[M]+ 303.18289142 167.2
[M]- 303.18398858 167.2
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

No patent data available for this compound.