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

2
Patents

292.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 173.5
[M+Na]+ 315.19308 179.5
[M-H]- 291.19658 176.1
[M+NH4]+ 310.23768 182.9
[M+K]+ 331.16702 174.3
[M+H-H2O]+ 275.20112 166.4
[M+HCOO]- 337.20206 191.9
[M+CH3COO]- 351.21771 204.0
[M+Na-2H]- 313.17853 173.9
[M]+ 292.20331 180.3
[M]- 292.20441 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