CID 5460437

Acrifoline

Structural Information

Molecular Formula
C16H23NO2
SMILES
C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O
InChI
InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1
InChIKey
NKDOONPOQHRNLY-DVAKLYJDSA-N
Compound name
(1S,10S,11R,13S,15R)-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

261.17288 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 162.4
[M+Na]+ 284.162098 166.8
[M-H]- 260.165604 163.7
[M+NH4]+ 279.206703 181.8
[M+K]+ 300.136038 162.3
[M+H-H2O]+ 244.170140 154.2
[M+HCOO]- 306.171081 170.5
[M+CH3COO]- 320.186731 171.3
[M+Na-2H]- 282.147546 165.6
[M]+ 261.17233142 154.9
[M]- 261.17342858 154.9
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