CID 3086566

Ev-22 methyl ester

Structural Information

Molecular Formula
C18H20O6
SMILES
COC(=O)CCCCCCC1C(OC(=O)O1)C(C#CC#CC#C)O
InChI
InChI=1S/C18H20O6/c1-3-4-5-8-11-14(19)17-15(23-18(21)24-17)12-9-6-7-10-13-16(20)22-2/h1,14-15,17,19H,6-7,9-10,12-13H2,2H3
InChIKey
YHKYOCPCNKEVQR-UHFFFAOYSA-N
Compound name
methyl 7-[5-(1-hydroxyhepta-2,4,6-triynyl)-2-oxo-1,3-dioxolan-4-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 171.3
[M+Na]+ 355.11520 178.8
[M-H]- 331.11870 173.7
[M+NH4]+ 350.15980 176.4
[M+K]+ 371.08914 175.3
[M+H-H2O]+ 315.12324 158.8
[M+HCOO]- 377.12418 172.4
[M+CH3COO]- 391.13983 236.7
[M+Na-2H]- 353.10065 168.0
[M]+ 332.12543 165.3
[M]- 332.12653 165.3
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

No patent data available for this compound.