CID 23724711

9,10-eot

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C/C=C\C=C/1\C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13-
InChIKey
AAJODOMQIUQTFG-XAICKWAHSA-N
Compound name
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

292.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 173.5
[M+Na]+ 315.193078 179.5
[M-H]- 291.196584 176.1
[M+NH4]+ 310.237683 182.9
[M+K]+ 331.167018 174.3
[M+H-H2O]+ 275.201120 166.4
[M+HCOO]- 337.202061 191.9
[M+CH3COO]- 351.217711 204.0
[M+Na-2H]- 313.178526 173.9
[M]+ 292.20331142 180.3
[M]- 292.20440858 180.3
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

patents stripe