CID 5281131

Anacyclin

Structural Information

Molecular Formula
C18H25NO
SMILES
CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C
InChI
InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+
InChIKey
CAZNLADLZFVEBY-SQIWNDBBSA-N
Compound name
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dien-8,10-diynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

271.1936 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.200876 174.1
[M+Na]+ 294.182818 181.0
[M-H]- 270.186324 174.1
[M+NH4]+ 289.227423 184.8
[M+K]+ 310.156758 176.1
[M+H-H2O]+ 254.190860 159.8
[M+HCOO]- 316.191801 181.8
[M+CH3COO]- 330.207451 221.4
[M+Na-2H]- 292.168266 171.4
[M]+ 271.19305142 166.6
[M]- 271.19414858 166.6
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