CID 52193985

949564-89-0

Structural Information

Molecular Formula
C23H30O5
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(=O)CCC2=CC=CC=C2)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,19-22,25-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t19-,20-,21+,22-/m1/s1
InChIKey
HHEYLKRDELKWGI-RKJYIPPQSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

386.20932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 197.9
[M+Na]+ 409.19854 204.5
[M+NH4]+ 404.24314 201.2
[M+K]+ 425.17248 200.9
[M-H]- 385.20204 196.9
[M+Na-2H]- 407.18399 197.6
[M]+ 386.20877 197.9
[M]- 386.20987 197.9
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

patents stripe