CID 16074349

Methyl 2-[3-[2-(2-cyclopentyl-4,6-dioxo-tetrahydropyran-2-yl)ethynyl]phenyl]acetate

Structural Information

Molecular Formula
C21H22O5
SMILES
COC(=O)CC1=CC(=CC=C1)C#CC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C21H22O5/c1-25-19(23)12-16-6-4-5-15(11-16)9-10-21(17-7-2-3-8-17)14-18(22)13-20(24)26-21/h4-6,11,17H,2-3,7-8,12-14H2,1H3
InChIKey
KQINAOGNYUQKDP-UHFFFAOYSA-N
Compound name
methyl 2-[3-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethynyl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 184.6
[M+Na]+ 377.13595 192.9
[M-H]- 353.13945 191.3
[M+NH4]+ 372.18055 197.6
[M+K]+ 393.10989 185.9
[M+H-H2O]+ 337.14399 171.4
[M+HCOO]- 399.14493 196.2
[M+CH3COO]- 413.16058 214.2
[M+Na-2H]- 375.12140 182.3
[M]+ 354.14618 177.6
[M]- 354.14728 177.6
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.