CID 56936195

6,9,12-nonacosatriene

Structural Information

Molecular Formula
C29H54
SMILES
CCCCCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CCCCC
InChI
InChI=1S/C29H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25H,3-10,12,14-16,18,20-22,24,26-29H2,1-2H3/b13-11+,19-17+,25-23+
InChIKey
FEKCENHFTOIJHA-BIZOJYOKSA-N
Compound name
(6E,9E,12E)-nonacosa-6,9,12-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.42255 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.42983 216.8
[M+Na]+ 425.41177 215.7
[M-H]- 401.41527 212.9
[M+NH4]+ 420.45637 228.2
[M+K]+ 441.38571 207.6
[M+H-H2O]+ 385.41981 208.6
[M+HCOO]- 447.42075 233.6
[M+CH3COO]- 461.43640 231.9
[M+Na-2H]- 423.39722 211.8
[M]+ 402.42200 224.6
[M]- 402.42310 224.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.