CID 86043585

5-heptacosylresorcinol

Structural Information

Molecular Formula
C33H60O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3
InChIKey
LNHZINSBVLHRFL-UHFFFAOYSA-N
Compound name
5-heptacosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

488.45932 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.46660 237.0
[M+Na]+ 511.44854 234.8
[M-H]- 487.45204 233.5
[M+NH4]+ 506.49314 243.3
[M+K]+ 527.42248 226.4
[M+H-H2O]+ 471.45658 227.2
[M+HCOO]- 533.45752 250.7
[M+CH3COO]- 547.47317 243.6
[M+Na-2H]- 509.43399 230.0
[M]+ 488.45877 245.4
[M]- 488.45987 245.4
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