CID 12094984

Megxp0_001372

Structural Information

Molecular Formula
C18H26O3
SMILES
CC/C=C\C=C\1/C(C=CC1=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3-,16-11+
InChIKey
PDNGUFGDDNNXDJ-UURXYQAZSA-N
Compound name
8-[(5E)-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 173.9
[M+Na]+ 313.17742 178.7
[M-H]- 289.18092 174.8
[M+NH4]+ 308.22202 190.7
[M+K]+ 329.15136 173.6
[M+H-H2O]+ 273.18546 167.8
[M+HCOO]- 335.18640 193.6
[M+CH3COO]- 349.20205 200.7
[M+Na-2H]- 311.16287 171.1
[M]+ 290.18765 175.9
[M]- 290.18875 175.9
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.