CID 112670

Einecs 264-205-9

Structural Information

Molecular Formula
C36H66O2
SMILES
CCCCCCCCCCCCCCC(C)C1=C(C=C(C(=C1)O)C(C)CCCCCCCCCCCC)O
InChI
InChI=1S/C36H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(4)34-30-35(37)33(29-36(34)38)31(3)27-25-23-21-19-16-14-12-10-8-6-2/h29-32,37-38H,5-28H2,1-4H3
InChIKey
NLVJTITUNTXJIR-UHFFFAOYSA-N
Compound name
2-hexadecan-2-yl-5-tetradecan-2-ylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

530.5063 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.51358 251.4
[M+Na]+ 553.49552 248.3
[M-H]- 529.49902 247.8
[M+NH4]+ 548.54012 256.1
[M+K]+ 569.46946 240.4
[M+H-H2O]+ 513.50356 241.7
[M+HCOO]- 575.50450 262.0
[M+CH3COO]- 589.52015 254.9
[M+Na-2H]- 551.48097 239.6
[M]+ 530.50575 259.9
[M]- 530.50685 259.9
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.