CID 44598884

(z)-5-[(1r,2r,5s)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]pent-3-enoic acid

Structural Information

Molecular Formula
C18H28O5
SMILES
CCCCCC(=O)CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CC(=O)O
InChI
InChI=1S/C18H28O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,14-16,20H,2-4,7-12H2,1H3,(H,22,23)/b6-5-/t14-,15-,16+/m1/s1
InChIKey
PPYGOQLBISXMRD-YNOVSXENSA-N
Compound name
(Z)-5-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]pent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.19366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 180.2
[M+Na]+ 347.18288 183.8
[M-H]- 323.18638 179.6
[M+NH4]+ 342.22748 194.7
[M+K]+ 363.15682 179.7
[M+H-H2O]+ 307.19092 174.5
[M+HCOO]- 369.19186 196.2
[M+CH3COO]- 383.20751 205.7
[M+Na-2H]- 345.16833 174.5
[M]+ 324.19311 181.6
[M]- 324.19421 181.6
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.