CID 5311239

20592-20-5

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C20H38O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-19,21-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+/m0/s1
InChIKey
WMHAOJIJVNDMKA-BRIYLRKRSA-N
Compound name
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

49
Patents

358.2719 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27918 194.0
[M+Na]+ 381.26112 194.8
[M-H]- 357.26462 190.1
[M+NH4]+ 376.30572 205.8
[M+K]+ 397.23506 190.6
[M+H-H2O]+ 341.26916 188.0
[M+HCOO]- 403.27010 205.6
[M+CH3COO]- 417.28575 209.9
[M+Na-2H]- 379.24657 186.2
[M]+ 358.27135 194.5
[M]- 358.27245 194.5
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