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 187.7
[M+Na]+ 369.20364 188.6
[M-H]- 345.20714 188.2
[M+NH4]+ 364.24824 199.9
[M+K]+ 385.17758 183.6
[M+H-H2O]+ 329.21168 180.6
[M+HCOO]- 391.21262 200.0
[M+CH3COO]- 405.22827 205.0
[M+Na-2H]- 367.18909 185.8
[M]+ 346.21387 183.1
[M]- 346.21497 183.1
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.