CID 15659534

Schembl11717603

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O
InChI
InChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,17-19,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t17-,18-,19+/m0/s1
InChIKey
TWECVLQAVWUYGO-PMPHTVEESA-N
Compound name
methyl (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

350.2457 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 192.3
[M+Na]+ 373.23492 194.5
[M-H]- 349.23842 192.3
[M+NH4]+ 368.27952 206.5
[M+K]+ 389.20886 189.9
[M+H-H2O]+ 333.24296 185.7
[M+HCOO]- 395.24390 208.7
[M+CH3COO]- 409.25955 212.3
[M+Na-2H]- 371.22037 185.9
[M]+ 350.24515 194.7
[M]- 350.24625 194.7
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

patents stripe