CID 44256562

13e,15e,18z,20z-pentacosatetraen-11-ynyl acetate

Structural Information

Molecular Formula
C27H42O2
SMILES
CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCCCCCOC(=O)C
InChI
InChI=1S/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
InChIKey
LWTBVVYDHCHHOE-HYPSEFPRSA-N
Compound name
[(13E,15E,18Z,20Z)-pentacosa-13,15,18,20-tetraen-11-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 201.7
[M+Na]+ 421.30770 205.3
[M-H]- 397.31120 198.6
[M+NH4]+ 416.35230 212.1
[M+K]+ 437.28164 197.2
[M+H-H2O]+ 381.31574 188.5
[M+HCOO]- 443.31668 214.5
[M+CH3COO]- 457.33233 227.8
[M+Na-2H]- 419.29315 197.2
[M]+ 398.31793 202.7
[M]- 398.31903 202.7
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.