CID 5712057

Virodhamine

Structural Information

Molecular Formula
C22H37NO2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChI
InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
DLHLOYYQQGSXCC-DOFZRALJSA-N
Compound name
2-aminoethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

829
Patents

347.28244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.28972 195.0
[M+Na]+ 370.27166 196.3
[M-H]- 346.27516 192.0
[M+NH4]+ 365.31626 207.8
[M+K]+ 386.24560 189.9
[M+H-H2O]+ 330.27970 187.4
[M+HCOO]- 392.28064 214.5
[M+CH3COO]- 406.29629 216.7
[M+Na-2H]- 368.25711 191.7
[M]+ 347.28189 198.9
[M]- 347.28299 198.9
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