CID 6540750

Ph 163

Structural Information

Molecular Formula
C21H30O4
SMILES
C1C[C@H](C[C@@](C1)(CC(=O)O)O)/C=C/C(CCCCC2=CC=CC=C2)O
InChI
InChI=1S/C21H30O4/c22-19(11-5-4-9-17-7-2-1-3-8-17)13-12-18-10-6-14-21(25,15-18)16-20(23)24/h1-3,7-8,12-13,18-19,22,25H,4-6,9-11,14-16H2,(H,23,24)/b13-12+/t18-,19?,21-/m0/s1
InChIKey
HGDRLKMEWSBKRS-LQQCRNGGSA-N
Compound name
2-[(1S,3R)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

346.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 187.8
[M+Na]+ 369.20364 195.7
[M+NH4]+ 364.24824 194.3
[M+K]+ 385.17758 188.0
[M-H]- 345.20714 188.5
[M+Na-2H]- 367.18909 191.7
[M]+ 346.21387 188.8
[M]- 346.21497 188.8
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.