CID 5311230

Ono-ae1-329

Structural Information

Molecular Formula
C23H32O6S2
SMILES
COCC1=CC=CC=C1CC[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O
InChI
InChI=1S/C23H32O6S2/c1-29-14-17-6-3-2-5-16(17)7-8-18(24)9-10-19-20(25)13-21(26)23(19)31-12-4-11-30-15-22(27)28/h2-3,5-6,9-10,18-20,23-25H,4,7-8,11-15H2,1H3,(H,27,28)/b10-9+/t18-,19-,20+,23+/m0/s1
InChIKey
BVGVPUMSPSNRRQ-CNOJNPITSA-N
Compound name
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-[2-(methoxymethyl)phenyl]pent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

242
Patents

468.16403 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17131 210.8
[M+Na]+ 491.15325 215.6
[M+NH4]+ 486.19785 214.2
[M+K]+ 507.12719 209.2
[M-H]- 467.15675 209.6
[M+Na-2H]- 489.13870 209.3
[M]+ 468.16348 211.5
[M]- 468.16458 211.5
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