CID 122421212

5-tricosenylresorcinol

Structural Information

Molecular Formula
C29H50O2
SMILES
CCCCCCCCCCCCCCCCCCCCC/C=C/C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+
InChIKey
MCDSNVQSEUOTPK-GHVJWSGMSA-N
Compound name
5-[(E)-tricos-1-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

430.38107 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 218.9
[M+Na]+ 453.37029 218.9
[M-H]- 429.37379 216.4
[M+NH4]+ 448.41489 227.7
[M+K]+ 469.34423 210.8
[M+H-H2O]+ 413.37833 210.0
[M+HCOO]- 475.37927 234.2
[M+CH3COO]- 489.39492 230.7
[M+Na-2H]- 451.35574 214.0
[M]+ 430.38052 225.1
[M]- 430.38162 225.1
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