CID 6102758

1,3,4-trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic a cid

Structural Information

Molecular Formula
C16H22O6
SMILES
C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CCCOC2=CC=CC=C2
InChI
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
InChIKey
SCUFESRLGCQXRX-DCDXPUDHSA-N
Compound name
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14163 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.148906 171.2
[M+Na]+ 333.130848 175.2
[M-H]- 309.134354 171.8
[M+NH4]+ 328.175453 184.7
[M+K]+ 349.104788 172.1
[M+H-H2O]+ 293.138890 165.1
[M+HCOO]- 355.139831 184.7
[M+CH3COO]- 369.155481 195.5
[M+Na-2H]- 331.116296 171.7
[M]+ 310.14108142 168.3
[M]- 310.14217858 168.3
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

No patent data available for this compound.