CID 56936168

3,6,9-heptacosatriene

Structural Information

Molecular Formula
C27H50
SMILES
CCCCCCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC
InChI
InChI=1S/C27H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-27H2,1-2H3/b7-5+,13-11+,19-17+
InChIKey
CKIYZZGJUHRLBO-LFMRXJBFSA-N
Compound name
(3E,6E,9E)-heptacosa-3,6,9-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.39127 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.39855 208.3
[M+Na]+ 397.38049 208.0
[M-H]- 373.38399 204.8
[M+NH4]+ 392.42509 220.8
[M+K]+ 413.35443 200.4
[M+H-H2O]+ 357.38853 200.4
[M+HCOO]- 419.38947 225.8
[M+CH3COO]- 433.40512 226.0
[M+Na-2H]- 395.36594 204.3
[M]+ 374.39072 215.3
[M]- 374.39182 215.3
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.