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]+ 333.133256 171.3
[M+Na]+ 355.115198 178.8
[M-H]- 331.118704 173.7
[M+NH4]+ 350.159803 176.4
[M+K]+ 371.089138 175.3
[M+H-H2O]+ 315.123240 158.8
[M+HCOO]- 377.124181 172.4
[M+CH3COO]- 391.139831 236.7
[M+Na-2H]- 353.100646 168.0
[M]+ 332.12543142 165.3
[M]- 332.12652858 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.