CID 15775324

5-icosylbenzene-1,3-diol

Structural Information

Molecular Formula
C26H46O2
SMILES
CCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3
InChIKey
JCDQIGVVGKBORW-UHFFFAOYSA-N
Compound name
5-icosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

390.3498 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.35708 207.2
[M+Na]+ 413.33902 208.1
[M-H]- 389.34252 205.3
[M+NH4]+ 408.38362 217.7
[M+K]+ 429.31296 201.3
[M+H-H2O]+ 373.34706 198.8
[M+HCOO]- 435.34800 223.3
[M+CH3COO]- 449.36365 223.3
[M+Na-2H]- 411.32447 203.9
[M]+ 390.34925 213.1
[M]- 390.35035 213.1
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

patents stripe