CID 6441612

Chembl2106293

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCCC(C)(/C=C/C1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17?,18-,21?/m1/s1
InChIKey
KTEHTTNELUAQFC-UHFSOAMOSA-N
Compound name
7-[(1R)-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.26135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 192.8
[M+Na]+ 375.25057 194.7
[M-H]- 351.25407 191.5
[M+NH4]+ 370.29517 206.3
[M+K]+ 391.22451 189.9
[M+H-H2O]+ 335.25861 187.0
[M+HCOO]- 397.25955 206.9
[M+CH3COO]- 411.27520 211.5
[M+Na-2H]- 373.23602 188.3
[M]+ 352.26080 194.3
[M]- 352.26190 194.3
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.