CID 129849933

Pentacosenylresorcinol

Structural Information

Molecular Formula
C31H54O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(C=CC=C1O)O
InChI
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-30(32)27-25-28-31(29)33/h24-28,32-33H,2-23H2,1H3
InChIKey
GRCGNWRBXILNRY-UHFFFAOYSA-N
Compound name
2-pentacos-1-enylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.