CID 137323814

Lmfa01070050

Structural Information

Molecular Formula
C18H24O3
SMILES
C=CCCCCCCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)O
InChI
InChI=1S/C18H24O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h2,16-17H,1,3-7,10,12-13,15H2,(H,19,20)/t16-,17-/m1/s1
InChIKey
CBZFXYOBKXTQJP-IAGOWNOFSA-N
Compound name
7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 159.8
[M+Na]+ 311.16177 175.5
[M-H]- 287.16527 164.8
[M+NH4]+ 306.20637 169.0
[M+K]+ 327.13571 166.6
[M+H-H2O]+ 271.16981 149.5
[M+HCOO]- 333.17075 169.7
[M+CH3COO]- 347.18640 221.7
[M+Na-2H]- 309.14722 162.2
[M]+ 288.17200 159.2
[M]- 288.17310 159.2
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.