CID 155463

5-pentacosylresorcinol

Structural Information

Molecular Formula
C31H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
InChIKey
GDJMJAKVVSGNLA-UHFFFAOYSA-N
Compound name
5-pentacosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

120
Patents

460.42804 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.43532 228.6
[M+Na]+ 483.41726 227.3
[M-H]- 459.42076 225.6
[M+NH4]+ 478.46186 236.1
[M+K]+ 499.39120 219.3
[M+H-H2O]+ 443.42530 219.2
[M+HCOO]- 505.42624 243.0
[M+CH3COO]- 519.44189 237.9
[M+Na-2H]- 481.40271 222.6
[M]+ 460.42749 236.3
[M]- 460.42859 236.3
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