CID 119058383

Unii-h0e32v45mq

Structural Information

Molecular Formula
C22H29FO6
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](COC2=CC=C(C=C2)F)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C22H29FO6/c23-15-7-10-17(11-8-15)29-14-16(24)9-12-19-18(20(25)13-21(19)26)5-3-1-2-4-6-22(27)28/h1,3,7-12,16,18-21,24-26H,2,4-6,13-14H2,(H,27,28)/b3-1-,12-9+/t16-,18+,19+,20-,21+/m0/s1
InChIKey
CVJGVCBPOYDYKS-GQQOSRFTSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.19482 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20210 198.3
[M+Na]+ 431.18404 200.8
[M-H]- 407.18754 197.1
[M+NH4]+ 426.22864 207.7
[M+K]+ 447.15798 195.0
[M+H-H2O]+ 391.19208 190.6
[M+HCOO]- 453.19302 210.4
[M+CH3COO]- 467.20867 215.2
[M+Na-2H]- 429.16949 190.9
[M]+ 408.19427 196.3
[M]- 408.19537 196.3
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.