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]+ 409.202096 198.3
[M+Na]+ 431.184038 200.8
[M-H]- 407.187544 197.1
[M+NH4]+ 426.228643 207.7
[M+K]+ 447.157978 195.0
[M+H-H2O]+ 391.192080 190.6
[M+HCOO]- 453.193021 210.4
[M+CH3COO]- 467.208671 215.2
[M+Na-2H]- 429.169486 190.9
[M]+ 408.19427142 196.3
[M]- 408.19536858 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.