CID 86080394

5-nonacosylresorcinol

Structural Information

Molecular Formula
C35H64O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3
InChIKey
OXFCQJVRLYHTFG-UHFFFAOYSA-N
Compound name
5-nonacosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.49066 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.49794 245.3
[M+Na]+ 539.47988 242.2
[M-H]- 515.48338 241.4
[M+NH4]+ 534.52448 250.4
[M+K]+ 555.45382 233.3
[M+H-H2O]+ 499.48792 235.1
[M+HCOO]- 561.48886 258.2
[M+CH3COO]- 575.50451 249.4
[M+Na-2H]- 537.46533 237.3
[M]+ 516.49011 254.4
[M]- 516.49121 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.