CID 6443810

Chebi:136661

Structural Information

Molecular Formula
C20H34O6
SMILES
C1[C@H]([C@@H]([C@H](C1=O)CCCCCCC(=O)O)/C=C/[C@H](CCCCCO)O)O
InChI
InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/b12-11+/t15-,16+,17+,19+/m0/s1
InChIKey
LDUBDFDZFOQXGF-HTGUDJHRSA-N
Compound name
7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

370.23553 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24281 193.7
[M+Na]+ 393.22475 196.8
[M+NH4]+ 388.26935 195.5
[M+K]+ 409.19869 195.3
[M-H]- 369.22825 188.9
[M+Na-2H]- 391.21020 189.0
[M]+ 370.23498 191.8
[M]- 370.23608 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe