CID 102163923

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

Structural Information

Molecular Formula
C23H40O3
SMILES
CCCCCCCCCCCCCCC[C@H](CC1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)16-20-17-22(25)19-23(26)18-20/h17-19,21,24-26H,2-16H2,1H3/t21-/m1/s1
InChIKey
SYXSPGMNIUYYGF-OAQYLSRUSA-N
Compound name
5-[(2R)-2-hydroxyheptadecyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.29776 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.30504 197.9
[M+Na]+ 387.28698 199.3
[M-H]- 363.29048 195.2
[M+NH4]+ 382.33158 208.6
[M+K]+ 403.26092 193.6
[M+H-H2O]+ 347.29502 190.3
[M+HCOO]- 409.29596 212.8
[M+CH3COO]- 423.31161 214.8
[M+Na-2H]- 385.27243 194.5
[M]+ 364.29721 201.7
[M]- 364.29831 201.7
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.