CID 5282975

Methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate

Structural Information

Molecular Formula
C17H26O5
SMILES
COC(=O)CCCCCCCC1C(C(CC1=O)O)/C=C/C=O
InChI
InChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+
InChIKey
HJQXDNVSMCDIJM-VQHVLOKHSA-N
Compound name
methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.178 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 175.0
[M+Na]+ 333.16722 179.8
[M-H]- 309.17072 176.0
[M+NH4]+ 328.21182 191.0
[M+K]+ 349.14116 176.3
[M+H-H2O]+ 293.17526 169.1
[M+HCOO]- 355.17620 193.9
[M+CH3COO]- 369.19185 203.5
[M+Na-2H]- 331.15267 171.5
[M]+ 310.17745 178.5
[M]- 310.17855 178.5
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.