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]+ 351.252976 192.3
[M+Na]+ 373.234918 194.5
[M-H]- 349.238424 192.3
[M+NH4]+ 368.279523 206.5
[M+K]+ 389.208858 189.9
[M+H-H2O]+ 333.242960 185.7
[M+HCOO]- 395.243901 208.7
[M+CH3COO]- 409.259551 212.3
[M+Na-2H]- 371.220366 185.9
[M]+ 350.24515142 194.7
[M]- 350.24624858 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