CID 71414613

5-[(2r)-2-hydroxypentadecyl]benzene-1,3-diol

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCCCCCCCCCC[C@H](CC1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,19,22-24H,2-14H2,1H3/t19-/m1/s1
InChIKey
IYXFMXYFVCIIAN-LJQANCHMSA-N
Compound name
5-[(2R)-2-hydroxypentadecyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.26645 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 189.1
[M+Na]+ 359.25567 191.4
[M-H]- 335.25917 186.8
[M+NH4]+ 354.30027 201.0
[M+K]+ 375.22961 186.1
[M+H-H2O]+ 319.26371 181.9
[M+HCOO]- 381.26465 204.7
[M+CH3COO]- 395.28030 208.9
[M+Na-2H]- 357.24112 186.7
[M]+ 336.26590 192.1
[M]- 336.26700 192.1
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.