CID 23255044

1,3z,6z,9z-heneicosatetraene

Structural Information

Molecular Formula
C21H36
SMILES
CCCCCCCCCCC/C=C\C/C=C\C/C=C\C=C
InChI
InChI=1S/C21H36/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20-21H2,2H3/b7-5-,13-11-,19-17-
InChIKey
HFDJMLREALXHAD-JTBMWNAQSA-N
Compound name
(3Z,6Z,9Z)-henicosa-1,3,6,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

288.2817 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.28898 180.3
[M+Na]+ 311.27092 182.8
[M-H]- 287.27442 178.1
[M+NH4]+ 306.31552 196.3
[M+K]+ 327.24486 176.3
[M+H-H2O]+ 271.27896 173.7
[M+HCOO]- 333.27990 200.0
[M+CH3COO]- 347.29555 207.3
[M+Na-2H]- 309.25637 179.6
[M]+ 288.28115 184.3
[M]- 288.28225 184.3
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