CID 169502224

Ns00126673

Structural Information

Molecular Formula
C22H29FO5
SMILES
C1CCC(C1)CC=CCCC(/C=C/C(COC2=CC(=CC=C2)F)(O)O)C(=O)O
InChI
InChI=1S/C22H29FO5/c23-19-11-6-12-20(15-19)28-16-22(26,27)14-13-18(21(24)25)10-3-1-2-7-17-8-4-5-9-17/h1-2,6,11-15,17-18,26-27H,3-5,7-10,16H2,(H,24,25)/b2-1?,14-13+
InChIKey
XOBFNJHLJBIMBF-NYYOJUMMSA-N
Compound name
7-cyclopentyl-2-[(E)-4-(3-fluorophenoxy)-3,3-dihydroxybut-1-enyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1999 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.207176 196.5
[M+Na]+ 415.189118 197.3
[M-H]- 391.192624 195.8
[M+NH4]+ 410.233723 206.7
[M+K]+ 431.163058 192.0
[M+H-H2O]+ 375.197160 188.7
[M+HCOO]- 437.198101 208.4
[M+CH3COO]- 451.213751 211.6
[M+Na-2H]- 413.174566 192.4
[M]+ 392.19935142 193.2
[M]- 392.20044858 193.2
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.