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]+ 311.14891 171.2
[M+Na]+ 333.13085 175.2
[M-H]- 309.13435 171.8
[M+NH4]+ 328.17545 184.7
[M+K]+ 349.10479 172.1
[M+H-H2O]+ 293.13889 165.1
[M+HCOO]- 355.13983 184.7
[M+CH3COO]- 369.15548 195.5
[M+Na-2H]- 331.11630 171.7
[M]+ 310.14108 168.3
[M]- 310.14218 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.