CID 155462

5-tricosyl-1,3-benzenediol

Structural Information

Molecular Formula
C29H52O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C29H52O2/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/h24-26,30-31H,2-23H2,1H3
InChIKey
OHTBGMREZYLZQD-UHFFFAOYSA-N
Compound name
5-tricosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

114
Patents

432.39673 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.40401 220.1
[M+Na]+ 455.38595 219.7
[M-H]- 431.38945 217.5
[M+NH4]+ 450.43055 228.8
[M+K]+ 471.35989 212.2
[M+H-H2O]+ 415.39399 211.1
[M+HCOO]- 477.39493 235.2
[M+CH3COO]- 491.41058 232.1
[M+Na-2H]- 453.37140 215.2
[M]+ 432.39618 227.1
[M]- 432.39728 227.1
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