CID 9824353

Ono-ae1-437

Structural Information

Molecular Formula
C23H32O6S
SMILES
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)O)O)O
InChI
InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1
InChIKey
ORSJUPRAHPZYRL-XHTUOEPPSA-N
Compound name
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

118
Patents

436.19196 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19924 207.2
[M+Na]+ 459.18118 212.9
[M+NH4]+ 454.22578 210.4
[M+K]+ 475.15512 208.2
[M-H]- 435.18468 206.0
[M+Na-2H]- 457.16663 206.1
[M]+ 436.19141 207.5
[M]- 436.19251 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe