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

116
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 206.4
[M+Na]+ 459.18118 208.4
[M-H]- 435.18468 207.5
[M+NH4]+ 454.22578 215.9
[M+K]+ 475.15512 202.8
[M+H-H2O]+ 419.18922 199.5
[M+HCOO]- 481.19016 215.6
[M+CH3COO]- 495.20581 221.7
[M+Na-2H]- 457.16663 197.9
[M]+ 436.19141 210.2
[M]- 436.19251 210.2
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.