CID 122421239

5-pentacosenylresorcinol

Structural Information

Molecular Formula
C31H54O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCC/C=C/C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C31H54O2/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/h24-28,32-33H,2-23H2,1H3/b25-24+
InChIKey
VURYBPDWGJKISB-OCOZRVBESA-N
Compound name
5-[(E)-pentacos-1-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

458.41238 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.41966 227.4
[M+Na]+ 481.40160 226.5
[M-H]- 457.40510 224.4
[M+NH4]+ 476.44620 235.0
[M+K]+ 497.37554 217.9
[M+H-H2O]+ 441.40964 218.1
[M+HCOO]- 503.41058 242.0
[M+CH3COO]- 517.42623 236.6
[M+Na-2H]- 479.38705 221.5
[M]+ 458.41183 234.3
[M]- 458.41293 234.3
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