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]+ 459.419656 227.4
[M+Na]+ 481.401598 226.5
[M-H]- 457.405104 224.4
[M+NH4]+ 476.446203 235.0
[M+K]+ 497.375538 217.9
[M+H-H2O]+ 441.409640 218.1
[M+HCOO]- 503.410581 242.0
[M+CH3COO]- 517.426231 236.6
[M+Na-2H]- 479.387046 221.5
[M]+ 458.41183142 234.3
[M]- 458.41292858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.